(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone

C27H38ClN3O2 — CID 11540084

IUPAC(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone
SMILESCc1c(OCCCNC(C)C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C27H38ClN3O2/c1-19(2)29-13-6-18-33-26-12-11-25(20(3)21(26)4)22(5)30-14-16-31(17-15-30)27(32)23-7-9-24(28)10-8-23/h7-12,19,22,29H,6,13-18H2,1-5H3/t22-/m1/s1
InChIKeyPALGPXIQXBAXRO-JOCHJYFZSA-N
MW472.07 g/mol
LogP5.24
Rot. Bonds9

About (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone (PubChem CID 11540084) has the molecular formula C27H38ClN3O2 and a molecular weight of 472.07 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone
PubChem CID11540084
Molecular FormulaC27H38ClN3O2
Molecular Weight472.07 g/mol
Exact Mass471.27
IUPAC Name(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone
SMILESCc1c(OCCCNC(C)C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C27H38ClN3O2/c1-19(2)29-13-6-18-33-26-12-11-25(20(3)21(26)4)22(5)30-14-16-31(17-15-30)27(32)23-7-9-24(28)10-8-23/h7-12,19,22,29H,6,13-18H2,1-5H3/t22-/m1/s1
InChIKeyPALGPXIQXBAXRO-JOCHJYFZSA-N
XLogP5.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone
CID 11591292
N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide
CID 143169382
[4-[1-[4-[2-(cyclobutylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69367657
[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91207442
CID 89264833
CID 89264833
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
[(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone
CID 58588692
N-[1-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperidin-4-yl]cycloheptanecarboxamide
CID 71124949
4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2050969
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(4-ethoxy-3-methoxybenzoyl)piperazin-1-yl]acetate
CID 51644690
4-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051210
4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051207

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone (CID 11540084) is (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone is Cc1c(OCCCNC(C)C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone?
The InChIKey is PALGPXIQXBAXRO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H38ClN3O2/c1-19(2)29-13-6-18-33-26-12-11-25(20(3)21(26)4)22(5)30-14-16-31(17-15-30)27(32)23-7-9-24(28)10-8-23/h7-12,19,22,29H,6,13-18H2,1-5H3/t22-/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 472.07 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11540084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).