(3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide

C17H23ClN4O3 — CID 8815954

IUPAC(3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C17H23ClN4O3/c1-21(10-15(23)20-14-6-4-13(18)5-7-14)11-16(24)22-8-2-3-12(9-22)17(19)25/h4-7,12H,2-3,8-11H2,1H3,(H2,19,25)(H,20,23)/t12-/m0/s1
InChIKeyMUXARUXXKASVEA-LBPRGKRZSA-N
MW366.85 g/mol
LogP0.93
Rot. Bonds6

About (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide

(3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide (PubChem CID 8815954) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide
PubChem CID8815954
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Name(3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C17H23ClN4O3/c1-21(10-15(23)20-14-6-4-13(18)5-7-14)11-16(24)22-8-2-3-12(9-22)17(19)25/h4-7,12H,2-3,8-11H2,1H3,(H2,19,25)(H,20,23)/t12-/m0/s1
InChIKeyMUXARUXXKASVEA-LBPRGKRZSA-N
XLogP0.93
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide
CID 8793721
2-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588778
N-(4-chlorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952332
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]acetamide
CID 8816059
(3R)-1-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9304559
1-N-(4-chlorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3697126
methyl 3-[[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60965870
N-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942039
2-[methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(4-methylphenyl)acetamide
CID 8729509
1-[2-(2,5-dichlorophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784829
1-[[4-(3-aminopropanoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119872163
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide (CID 8815954) is (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide is CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide?
The InChIKey is MUXARUXXKASVEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-21(10-15(23)20-14-6-4-13(18)5-7-14)11-16(24)22-8-2-3-12(9-22)17(19)25/h4-7,12H,2-3,8-11H2,1H3,(H2,19,25)(H,20,23)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide?
(3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide has a molecular weight of 366.85 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 8815954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).