1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide

C21H24N4O4 — CID 46685685

IUPAC1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(CCN1CCC(C(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O4/c26-20(22-18-7-4-8-19(15-18)25(28)29)11-14-24-12-9-16(10-13-24)21(27)23-17-5-2-1-3-6-17/h1-8,15-16H,9-14H2,(H,22,26)(H,23,27)
InChIKeyXRFWNUBCFYKQIJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.27
Rot. Bonds7

About 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide

1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 46685685) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide
PubChem CID46685685
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(CCN1CCC(C(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O4/c26-20(22-18-7-4-8-19(15-18)25(28)29)11-14-24-12-9-16(10-13-24)21(27)23-17-5-2-1-3-6-17/h1-8,15-16H,9-14H2,(H,22,26)(H,23,27)
InChIKeyXRFWNUBCFYKQIJ-UHFFFAOYSA-N
XLogP3.27
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.27
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

1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
N-(3-nitrophenyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 1315418
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 37376311
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
1-[(3-ethoxyphenyl)methyl]-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 43923221
N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 55922044
3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide
CID 97213879
N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 9410934
1-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134379

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide (CID 46685685) is 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide is O=C(CCN1CCC(C(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is XRFWNUBCFYKQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-20(22-18-7-4-8-19(15-18)25(28)29)11-14-24-12-9-16(10-13-24)21(27)23-17-5-2-1-3-6-17/h1-8,15-16H,9-14H2,(H,22,26)(H,23,27).
What are the key properties of 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide?
1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 46685685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).