4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide

C19H21N3O3 — CID 9153979

IUPAC4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-13(14-5-3-2-4-6-14)12-20-19(23)15-7-10-17(21-16-8-9-16)18(11-15)22(24)25/h2-7,10-11,13,16,21H,8-9,12H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyBXMZLADIJJWEST-ZDUSSCGKSA-N
MW339.40 g/mol
LogP3.70
Rot. Bonds7

About 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide

4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide (PubChem CID 9153979) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
PubChem CID9153979
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-13(14-5-3-2-4-6-14)12-20-19(23)15-7-10-17(21-16-8-9-16)18(11-15)22(24)25/h2-7,10-11,13,16,21H,8-9,12H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyBXMZLADIJJWEST-ZDUSSCGKSA-N
XLogP3.70
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.70
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'}

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Related Compounds

4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
CID 111441471
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
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide (CID 9153979) is 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide is C[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide?
The InChIKey is BXMZLADIJJWEST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13(14-5-3-2-4-6-14)12-20-19(23)15-7-10-17(21-16-8-9-16)18(11-15)22(24)25/h2-7,10-11,13,16,21H,8-9,12H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide has a molecular weight of 339.40 g/mol, XLogP of 3.70, 7 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-[(2R)-2-phenylpropyl]benzamide is sourced from PubChem (CID 9153979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).