N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide

C21H24N4O3 — CID 24513186

IUPACN-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O3/c26-21(16-6-9-19(22-17-7-8-17)20(12-16)25(27)28)23-18-10-11-24(14-18)13-15-4-2-1-3-5-15/h1-6,9,12,17-18,22H,7-8,10-11,13-14H2,(H,23,26)
InChIKeyPIBKGSCCPOTTTH-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.17
Rot. Bonds7

About N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide

N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 24513186) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID24513186
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O3/c26-21(16-6-9-19(22-17-7-8-17)20(12-16)25(27)28)23-18-10-11-24(14-18)13-15-4-2-1-3-5-15/h1-6,9,12,17-18,22H,7-8,10-11,13-14H2,(H,23,26)
InChIKeyPIBKGSCCPOTTTH-UHFFFAOYSA-N
XLogP3.17
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.17
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-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide
CID 122176797
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide (CID 24513186) is N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide is O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is PIBKGSCCPOTTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-21(16-6-9-19(22-17-7-8-17)20(12-16)25(27)28)23-18-10-11-24(14-18)13-15-4-2-1-3-5-15/h1-6,9,12,17-18,22H,7-8,10-11,13-14H2,(H,23,26).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 380.45 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 24513186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).