4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride

C16H23ClN4O3 — CID 119534894

IUPAC4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCCC1CCNC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O3.ClH/c21-16(18-8-6-11-5-7-17-10-11)12-1-4-14(19-13-2-3-13)15(9-12)20(22)23;/h1,4,9,11,13,17,19H,2-3,5-8,10H2,(H,18,21);1H
InChIKeyDKJYJRPULDJQKE-UHFFFAOYSA-N
MW354.84 g/mol
LogP2.32
Rot. Bonds7

About 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride

4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride (PubChem CID 119534894) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
PubChem CID119534894
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Name4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCCC1CCNC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O3.ClH/c21-16(18-8-6-11-5-7-17-10-11)12-1-4-14(19-13-2-3-13)15(9-12)20(22)23;/h1,4,9,11,13,17,19H,2-3,5-8,10H2,(H,18,21);1H
InChIKeyDKJYJRPULDJQKE-UHFFFAOYSA-N
XLogP2.32
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 52.32
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-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536756
3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535554
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide
CID 82993219
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride (CID 119534894) is 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride is Cl.O=C(NCCC1CCNC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The InChIKey is DKJYJRPULDJQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.ClH/c21-16(18-8-6-11-5-7-17-10-11)12-1-4-14(19-13-2-3-13)15(9-12)20(22)23;/h1,4,9,11,13,17,19H,2-3,5-8,10H2,(H,18,21);1H.
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride has a molecular weight of 354.84 g/mol, XLogP of 2.32, 7 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-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119534894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).