1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide

C24H27ClN4O5 — CID 47009685

IUPAC1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C24H27ClN4O5/c1-15(2)21(27-23(31)19-9-8-18(29(33)34)14-20(19)25)24(32)28-12-10-16(11-13-28)22(30)26-17-6-4-3-5-7-17/h3-9,14-16,21H,10-13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyKBSJOPXUDTYDPX-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.88
Rot. Bonds7

About 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide

1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 47009685) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID47009685
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C24H27ClN4O5/c1-15(2)21(27-23(31)19-9-8-18(29(33)34)14-20(19)25)24(32)28-12-10-16(11-13-28)22(30)26-17-6-4-3-5-7-17/h3-9,14-16,21H,10-13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyKBSJOPXUDTYDPX-UHFFFAOYSA-N
XLogP3.88
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55585212
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 42706651
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
1-[(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]-N-phenylpiperidine-4-carboxamide
CID 41367937
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24758633
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide (CID 47009685) is 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is KBSJOPXUDTYDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-15(2)21(27-23(31)19-9-8-18(29(33)34)14-20(19)25)24(32)28-12-10-16(11-13-28)22(30)26-17-6-4-3-5-7-17/h3-9,14-16,21H,10-13H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 47009685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).