4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide

C24H30ClN3O3 — CID 97251414

IUPAC4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide
SMILESCC[C@H](Oc1ccccc1Cl)C(=O)N(C)CC1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C24H30ClN3O3/c1-3-21(31-22-12-8-7-11-20(22)25)23(29)27(2)17-18-13-15-28(16-14-18)24(30)26-19-9-5-4-6-10-19/h4-12,18,21H,3,13-17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyOAOLAJRBERAUQO-NRFANRHFSA-N
MW443.98 g/mol
LogP4.90
Rot. Bonds7

About 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide

4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 97251414) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide
PubChem CID97251414
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide
SMILESCC[C@H](Oc1ccccc1Cl)C(=O)N(C)CC1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C24H30ClN3O3/c1-3-21(31-22-12-8-7-11-20(22)25)23(29)27(2)17-18-13-15-28(16-14-18)24(30)26-19-9-5-4-6-10-19/h4-12,18,21H,3,13-17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyOAOLAJRBERAUQO-NRFANRHFSA-N
XLogP4.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid
CID 119362696
4-[[2-methoxyethylcarbamoyl(methyl)amino]methyl]-N-phenylpiperidine-1-carboxamide
CID 75400177
2-(2-chlorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562993
4-[[2-(2-chlorophenoxy)acetyl]amino]-N-phenylpiperidine-1-carboxamide
CID 46700417
4-[[4-(4-fluorophenyl)but-3-enoyl-methylamino]methyl]-N-phenylpiperidine-1-carboxamide
CID 91943726
2-(2-chlorophenoxy)-N-(cyclohexylmethyl)butanamide
CID 133239958
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide
CID 43885116
4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide
CID 75395580
4-[methyl(propan-2-yl)amino]-N-phenylpiperidine-1-carboxamide
CID 3451208
4-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 95065297
4-N-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 9220209
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836607

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide (CID 97251414) is 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide is CC[C@H](Oc1ccccc1Cl)C(=O)N(C)CC1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is OAOLAJRBERAUQO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-3-21(31-22-12-8-7-11-20(22)25)23(29)27(2)17-18-13-15-28(16-14-18)24(30)26-19-9-5-4-6-10-19/h4-12,18,21H,3,13-17H2,1-2H3,(H,26,30)/t21-/m0/s1.
What are the key properties of 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide?
4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 97251414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).