N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride

C17H25ClN4O3 — CID 119610250

IUPACN-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24N4O3.ClH/c18-10-12-3-1-2-4-14(12)20-17(22)11-5-8-15(19-13-6-7-13)16(9-11)21(23)24;/h5,8-9,12-14,19H,1-4,6-7,10,18H2,(H,20,22);1H
InChIKeyYYNYEQYDUJYLEA-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.84
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride (PubChem CID 119610250) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride
PubChem CID119610250
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24N4O3.ClH/c18-10-12-3-1-2-4-14(12)20-17(22)11-5-8-15(19-13-6-7-13)16(9-11)21(23)24;/h5,8-9,12-14,19H,1-4,6-7,10,18H2,(H,20,22);1H
InChIKeyYYNYEQYDUJYLEA-UHFFFAOYSA-N
XLogP2.84
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.84
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-amino-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide;hydrochloride
CID 119604801
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
CID 119601416
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide
CID 106365876

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride (CID 119610250) is N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride?
The InChIKey is YYNYEQYDUJYLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.ClH/c18-10-12-3-1-2-4-14(12)20-17(22)11-5-8-15(19-13-6-7-13)16(9-11)21(23)24;/h5,8-9,12-14,19H,1-4,6-7,10,18H2,(H,20,22);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride has a molecular weight of 368.87 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119610250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).