4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide

C22H24N4O4 — CID 25343813

IUPAC4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
SMILESO=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O4/c27-21(24-18-10-12-25(13-11-18)22(28)15-6-7-15)16-8-9-19(20(14-16)26(29)30)23-17-4-2-1-3-5-17/h1-5,8-9,14-15,18,23H,6-7,10-13H2,(H,24,27)
InChIKeyOHRKJJQGDCNIAJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.47
Rot. Bonds6

About 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide

4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide (PubChem CID 25343813) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
PubChem CID25343813
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
SMILESO=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O4/c27-21(24-18-10-12-25(13-11-18)22(28)15-6-7-15)16-8-9-19(20(14-16)26(29)30)23-17-4-2-1-3-5-17/h1-5,8-9,14-15,18,23H,6-7,10-13H2,(H,24,27)
InChIKeyOHRKJJQGDCNIAJ-UHFFFAOYSA-N
XLogP3.47
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.47
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-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
4-anilino-3-nitrobenzoic acid
CID 3824366
N-cyclopropyl-4-(3-hydroxyanilino)-3-nitrobenzamide
CID 84819035
4-anilino-3-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60616996
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
4-(4-benzamidopiperidine-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 33308938

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide (CID 25343813) is 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide is O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide?
The InChIKey is OHRKJJQGDCNIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-21(24-18-10-12-25(13-11-18)22(28)15-6-7-15)16-8-9-19(20(14-16)26(29)30)23-17-4-2-1-3-5-17/h1-5,8-9,14-15,18,23H,6-7,10-13H2,(H,24,27).
What are the key properties of 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide?
4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide has a molecular weight of 408.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 25343813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).