(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one

C60H87Cl2N5O5 — CID 159820048

IUPAC(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c(C(OCCCN(C)C)C(C)C)c1.Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c(C(OCCCO)C(C)C)c1
InChIInChI=1S/C31H46ClN3O2.C29H41ClN2O3/c1-22(2)30(37-18-8-13-33(6)7)28-19-23(3)9-12-29(28)34-14-16-35(17-15-34)31(36)25(5)20-26-10-11-27(32)21-24(26)4;1-20(2)28(35-16-6-15-33)26-17-21(3)7-10-27(26)31-11-13-32(14-12-31)29(34)23(5)18-24-8-9-25(30)19-22(24)4/h9-12,19,21-22,25,30H,8,13-18,20H2,1-7H3;7-10,17,19-20,23,28,33H,6,11-16,18H2,1-5H3/t25-,30?;23-,28?/m11/s1
InChIKeyNMCQCNXYKUFTBF-HDJUXMQUSA-N
MW1029.29 g/mol
LogP11.73
Rot. Bonds21

About (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one

(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 159820048) has the molecular formula C60H87Cl2N5O5 and a molecular weight of 1029.29 g/mol. Its IUPAC name is (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID159820048
Molecular FormulaC60H87Cl2N5O5
Molecular Weight1029.29 g/mol
Exact Mass1027.61
IUPAC Name(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c(C(OCCCN(C)C)C(C)C)c1.Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c(C(OCCCO)C(C)C)c1
InChIInChI=1S/C31H46ClN3O2.C29H41ClN2O3/c1-22(2)30(37-18-8-13-33(6)7)28-19-23(3)9-12-29(28)34-14-16-35(17-15-34)31(36)25(5)20-26-10-11-27(32)21-24(26)4;1-20(2)28(35-16-6-15-33)26-17-21(3)7-10-27(26)31-11-13-32(14-12-31)29(34)23(5)18-24-8-9-25(30)19-22(24)4/h9-12,19,21-22,25,30H,8,13-18,20H2,1-7H3;7-10,17,19-20,23,28,33H,6,11-16,18H2,1-5H3/t25-,30?;23-,28?/m11/s1
InChIKeyNMCQCNXYKUFTBF-HDJUXMQUSA-N
XLogP11.73
TPSA89.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.29
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane
CID 91521893
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 43889005
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 43905979
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)butan-1-one
CID 132661393
3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 130471020
N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-2-methylpropyl]-2-(methylamino)acetamide
CID 44577062
3-(4-chloro-2-methoxyphenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 142918406
1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one
CID 156514473
2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 1397453
3-(2,4-dichlorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563571
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 4647066
(S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 24740422

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one (CID 159820048) is (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one is Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c(C(OCCCN(C)C)C(C)C)c1.Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c(C(OCCCO)C(C)C)c1.
What is the InChIKey of (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is NMCQCNXYKUFTBF-HDJUXMQUSA-N. The full InChI is InChI=1S/C31H46ClN3O2.C29H41ClN2O3/c1-22(2)30(37-18-8-13-33(6)7)28-19-23(3)9-12-29(28)34-14-16-35(17-15-34)31(36)25(5)20-26-10-11-27(32)21-24(26)4;1-20(2)28(35-16-6-15-33)26-17-21(3)7-10-27(26)31-11-13-32(14-12-31)29(34)23(5)18-24-8-9-25(30)19-22(24)4/h9-12,19,21-22,25,30H,8,13-18,20H2,1-7H3;7-10,17,19-20,23,28,33H,6,11-16,18H2,1-5H3/t25-,30?;23-,28?/m11/s1.
What are the key properties of (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one?
(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 1029.29 g/mol, XLogP of 11.73, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-[3-(dimethylamino)propoxy]-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one;(2R)-3-(4-chloro-2-methylphenyl)-1-[4-[2-[1-(3-hydroxypropoxy)-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 159820048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).