N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide

C22H26N4O3 — CID 133439652

IUPACN-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
SMILESO=C(NC1CC1)c1ccc(NCc2ccccc2N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O3/c27-22(24-18-9-10-18)16-8-11-19(21(14-16)26(28)29)23-15-17-6-2-3-7-20(17)25-12-4-1-5-13-25/h2-3,6-8,11,14,18,23H,1,4-5,9-10,12-13,15H2,(H,24,27)
InChIKeyCWJBPNQXVZQHML-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.09
Rot. Bonds7

About N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide

N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide (PubChem CID 133439652) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
PubChem CID133439652
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
SMILESO=C(NC1CC1)c1ccc(NCc2ccccc2N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O3/c27-22(24-18-9-10-18)16-8-11-19(21(14-16)26(28)29)23-15-17-6-2-3-7-20(17)25-12-4-1-5-13-25/h2-3,6-8,11,14,18,23H,1,4-5,9-10,12-13,15H2,(H,24,27)
InChIKeyCWJBPNQXVZQHML-UHFFFAOYSA-N
XLogP4.09
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.09
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

N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide
CID 42063019
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide?
The IUPAC name of N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide (CID 133439652) is N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide.
What is the SMILES notation for N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide?
The canonical SMILES for N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide is O=C(NC1CC1)c1ccc(NCc2ccccc2N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide?
The InChIKey is CWJBPNQXVZQHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-22(24-18-9-10-18)16-8-11-19(21(14-16)26(28)29)23-15-17-6-2-3-7-20(17)25-12-4-1-5-13-25/h2-3,6-8,11,14,18,23H,1,4-5,9-10,12-13,15H2,(H,24,27).
What are the key properties of N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide?
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide has a molecular weight of 394.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide is sourced from PubChem (CID 133439652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).