4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride

C18H21ClN4O3 — CID 119453893

IUPAC4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O3.ClH/c23-18(21-15-8-9-19-12-15)14-6-7-16(17(10-14)22(24)25)20-11-13-4-2-1-3-5-13;/h1-7,10,15,19-20H,8-9,11-12H2,(H,21,23);1H
InChIKeyGPRABDKESFMFJA-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.72
Rot. Bonds6

About 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride

4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119453893) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119453893
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O3.ClH/c23-18(21-15-8-9-19-12-15)14-6-7-16(17(10-14)22(24)25)20-11-13-4-2-1-3-5-13;/h1-7,10,15,19-20H,8-9,11-12H2,(H,21,23);1H
InChIKeyGPRABDKESFMFJA-UHFFFAOYSA-N
XLogP2.72
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.72
H-Bond Donors ≤ 53
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-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 120946957
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide
CID 42063019
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
CID 133439652

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119453893) is 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is Cl.O=C(NC1CCNC1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is GPRABDKESFMFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.ClH/c23-18(21-15-8-9-19-12-15)14-6-7-16(17(10-14)22(24)25)20-11-13-4-2-1-3-5-13;/h1-7,10,15,19-20H,8-9,11-12H2,(H,21,23);1H.
What are the key properties of 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119453893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).