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

C14H19ClN4O3 — CID 119450971

IUPAC4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3.ClH/c19-14(17-11-5-6-15-8-11)9-1-4-12(16-10-2-3-10)13(7-9)18(20)21;/h1,4,7,10-11,15-16H,2-3,5-6,8H2,(H,17,19);1H
InChIKeyOFMUKXZYXDNKHK-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.68
Rot. Bonds5

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

4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119450971) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119450971
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3.ClH/c19-14(17-11-5-6-15-8-11)9-1-4-12(16-10-2-3-10)13(7-9)18(20)21;/h1,4,7,10-11,15-16H,2-3,5-6,8H2,(H,17,19);1H
InChIKeyOFMUKXZYXDNKHK-UHFFFAOYSA-N
XLogP1.68
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.68
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

4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471146
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215
ethane;ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709066

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119450971) is 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is Cl.O=C(NC1CCNC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is OFMUKXZYXDNKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3.ClH/c19-14(17-11-5-6-15-8-11)9-1-4-12(16-10-2-3-10)13(7-9)18(20)21;/h1,4,7,10-11,15-16H,2-3,5-6,8H2,(H,17,19);1H.
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 326.78 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119450971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).