N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide

C14H20N4O3 — CID 119995566

IUPACN-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESCC(CN)CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-9(7-15)8-16-14(19)10-2-5-12(17-11-3-4-11)13(6-10)18(20)21/h2,5-6,9,11,17H,3-4,7-8,15H2,1H3,(H,16,19)
InChIKeyFHWYPBGKVMJZKH-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.49
Rot. Bonds7

About N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide

N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 119995566) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID119995566
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESCC(CN)CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-9(7-15)8-16-14(19)10-2-5-12(17-11-3-4-11)13(6-10)18(20)21/h2,5-6,9,11,17H,3-4,7-8,15H2,1H3,(H,16,19)
InChIKeyFHWYPBGKVMJZKH-UHFFFAOYSA-N
XLogP1.49
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.49
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-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100
4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
CID 111441471
N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 119998066
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 43003475
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 24542647
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 24563433

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide (CID 119995566) is N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide is CC(CN)CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is FHWYPBGKVMJZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-9(7-15)8-16-14(19)10-2-5-12(17-11-3-4-11)13(6-10)18(20)21/h2,5-6,9,11,17H,3-4,7-8,15H2,1H3,(H,16,19).
What are the key properties of N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide?
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 119995566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).