4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide

C20H24N4O3 — CID 25414595

IUPAC4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
SMILESCN(C)[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-23(2)19(14-6-4-3-5-7-14)13-21-20(25)15-8-11-17(22-16-9-10-16)18(12-15)24(26)27/h3-8,11-12,16,19,22H,9-10,13H2,1-2H3,(H,21,25)/t19-/m0/s1
InChIKeyWBRKJPBRUIWFTO-IBGZPJMESA-N
MW368.44 g/mol
LogP3.20
Rot. Bonds8

About 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide (PubChem CID 25414595) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
PubChem CID25414595
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
SMILESCN(C)[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-23(2)19(14-6-4-3-5-7-14)13-21-20(25)15-8-11-17(22-16-9-10-16)18(12-15)24(26)27/h3-8,11-12,16,19,22H,9-10,13H2,1-2H3,(H,21,25)/t19-/m0/s1
InChIKeyWBRKJPBRUIWFTO-IBGZPJMESA-N
XLogP3.20
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
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)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 43003475
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 24542647
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
CID 111441471
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
CID 33262710
4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 55343750

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide (CID 25414595) is 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide is CN(C)[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide?
The InChIKey is WBRKJPBRUIWFTO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N4O3/c1-23(2)19(14-6-4-3-5-7-14)13-21-20(25)15-8-11-17(22-16-9-10-16)18(12-15)24(26)27/h3-8,11-12,16,19,22H,9-10,13H2,1-2H3,(H,21,25)/t19-/m0/s1.
What are the key properties of 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide has a molecular weight of 368.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide is sourced from PubChem (CID 25414595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).