N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide

C24H30Cl2N2O2 — CID 59039090

IUPACN-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc1
InChIInChI=1S/C24H30Cl2N2O2/c1-16(2)23(27-24(29)18-6-4-17(3)5-7-18)15-28-12-10-19(11-13-28)30-20-8-9-21(25)22(26)14-20/h4-9,14,16,19,23H,10-13,15H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyGKLCGRWCVOIQRH-HSZRJFAPSA-N
MW449.42 g/mol
LogP5.60
Rot. Bonds7

About N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide

N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide (PubChem CID 59039090) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide
PubChem CID59039090
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC NameN-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc1
InChIInChI=1S/C24H30Cl2N2O2/c1-16(2)23(27-24(29)18-6-4-17(3)5-7-18)15-28-12-10-19(11-13-28)30-20-8-9-21(25)22(26)14-20/h4-9,14,16,19,23H,10-13,15H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyGKLCGRWCVOIQRH-HSZRJFAPSA-N
XLogP5.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride
CID 22257752
4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide
CID 70212404
4-(aminomethyl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10112968
4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 18326378
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-3-methylbenzamide
CID 153458835
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 91598878
4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide
CID 59296068
1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 141041950
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 22322216
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-(dimethylamino)benzamide
CID 68580411
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 68580116
N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanamide
CID 10183468

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide (CID 59039090) is N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide?
The InChIKey is GKLCGRWCVOIQRH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-16(2)23(27-24(29)18-6-4-17(3)5-7-18)15-28-12-10-19(11-13-28)30-20-8-9-21(25)22(26)14-20/h4-9,14,16,19,23H,10-13,15H2,1-3H3,(H,27,29)/t23-/m1/s1.
What are the key properties of N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide?
N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide has a molecular weight of 449.42 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 59039090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).