4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide

C19H17N3O3 — CID 51332433

IUPAC4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O3/c23-19(20-12-4-7-14-5-2-1-3-6-14)15-8-11-17(21-16-9-10-16)18(13-15)22(24)25/h1-3,5-6,8,11,13,16,21H,9-10,12H2,(H,20,23)
InChIKeyCEUXPJLAUGUJEF-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.95
Rot. Bonds5

About 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide

4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide (PubChem CID 51332433) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
PubChem CID51332433
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O3/c23-19(20-12-4-7-14-5-2-1-3-6-14)15-8-11-17(21-16-9-10-16)18(13-15)22(24)25/h1-3,5-6,8,11,13,16,21H,9-10,12H2,(H,20,23)
InChIKeyCEUXPJLAUGUJEF-UHFFFAOYSA-N
XLogP2.95
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
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-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
CID 119202056
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide (CID 51332433) is 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide is O=C(NCC#Cc1ccccc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide?
The InChIKey is CEUXPJLAUGUJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-19(20-12-4-7-14-5-2-1-3-6-14)15-8-11-17(21-16-9-10-16)18(13-15)22(24)25/h1-3,5-6,8,11,13,16,21H,9-10,12H2,(H,20,23).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide?
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide has a molecular weight of 335.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide is sourced from PubChem (CID 51332433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).