(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C23H27ClN2O4 — CID 95087445

IUPAC(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)COc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C23H27ClN2O4/c1-23(22(28)25-14-17-5-3-6-20(13-17)29-2)11-4-12-26(16-23)21(27)15-30-19-9-7-18(24)8-10-19/h3,5-10,13H,4,11-12,14-16H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKeyGMILGPYQSRTXHB-QHCPKHFHSA-N
MW430.93 g/mol
LogP3.67
Rot. Bonds7

About (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95087445) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95087445
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)COc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C23H27ClN2O4/c1-23(22(28)25-14-17-5-3-6-20(13-17)29-2)11-4-12-26(16-23)21(27)15-30-19-9-7-18(24)8-10-19/h3,5-10,13H,4,11-12,14-16H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKeyGMILGPYQSRTXHB-QHCPKHFHSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117073
(3R)-1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087420
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-3-carboxamide
CID 95087343
N-[(3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 53117074
1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117070
(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087413
(3S)-1-(2-chlorobenzoyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087455
(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 95087458
1-N-(5-chloro-2-methoxyphenyl)-3-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
CID 53117267
(3R)-3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 95087786
1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117062
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95087445) is (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)COc3ccc(Cl)cc3)C2)c1.
What is the InChIKey of (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is GMILGPYQSRTXHB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-23(22(28)25-14-17-5-3-6-20(13-17)29-2)11-4-12-26(16-23)21(27)15-30-19-9-7-18(24)8-10-19/h3,5-10,13H,4,11-12,14-16H2,1-2H3,(H,25,28)/t23-/m0/s1.
What are the key properties of (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 430.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95087445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).