[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

C23H26N4O4 — CID 36802674

IUPAC[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C23H26N4O4/c28-22(25-12-4-5-13-25)17-10-14-26(15-11-17)23(29)18-8-9-20(21(16-18)27(30)31)24-19-6-2-1-3-7-19/h1-3,6-9,16-17,24H,4-5,10-15H2
InChIKeyAMVWSJIZTWIPQW-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.81
Rot. Bonds5

About [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 36802674) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID36802674
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C23H26N4O4/c28-22(25-12-4-5-13-25)17-10-14-26(15-11-17)23(29)18-8-9-20(21(16-18)27(30)31)24-19-6-2-1-3-7-19/h1-3,6-9,16-17,24H,4-5,10-15H2
InChIKeyAMVWSJIZTWIPQW-UHFFFAOYSA-N
XLogP3.81
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
CID 25343813
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55848788
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
4-anilino-3-nitrobenzoic acid
CID 3824366
methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 51728439
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023731
(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 46664005

Frequently Asked Questions

What is the IUPAC name of [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 36802674) is [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AMVWSJIZTWIPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-22(25-12-4-5-13-25)17-10-14-26(15-11-17)23(29)18-8-9-20(21(16-18)27(30)31)24-19-6-2-1-3-7-19/h1-3,6-9,16-17,24H,4-5,10-15H2.
What are the key properties of [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 422.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 36802674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).