(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide

C23H27ClN2O4 — CID 94082313

IUPAC(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)cc1OC
InChIInChI=1S/C23H27ClN2O4/c1-29-20-10-9-16(14-21(20)30-2)11-12-25-22(27)17-6-5-13-26(15-17)23(28)18-7-3-4-8-19(18)24/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyGIONSPLRBBLOBR-KRWDZBQOSA-N
MW430.93 g/mol
LogP3.57
Rot. Bonds7

About (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 94082313) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID94082313
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)cc1OC
InChIInChI=1S/C23H27ClN2O4/c1-29-20-10-9-16(14-21(20)30-2)11-12-25-22(27)17-6-5-13-26(15-17)23(28)18-7-3-4-8-19(18)24/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyGIONSPLRBBLOBR-KRWDZBQOSA-N
XLogP3.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2-chlorobenzoyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082337
(3S)-1-(2-chlorobenzoyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 94082332
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
1-(2-chlorobenzoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50804467
methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate
CID 97253196
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
1-[2-(difluoromethoxy)benzoyl]-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide
CID 60611629
N-[1-(2-chlorobenzoyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 108556459
(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 94082311
1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 43925552

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (CID 94082313) is (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)cc1OC.
What is the InChIKey of (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is GIONSPLRBBLOBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-29-20-10-9-16(14-21(20)30-2)11-12-25-22(27)17-6-5-13-26(15-17)23(28)18-7-3-4-8-19(18)24/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 430.93 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 94082313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).