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

C22H28N4O3 — CID 24659100

IUPAC4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H28N4O3/c1-3-25(4-2)21(16-8-6-5-7-9-16)15-23-22(27)17-10-13-19(24-18-11-12-18)20(14-17)26(28)29/h5-10,13-14,18,21,24H,3-4,11-12,15H2,1-2H3,(H,23,27)
InChIKeyKFVDOTGWLYRSDX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.98
Rot. Bonds10

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

4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide (PubChem CID 24659100) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
PubChem CID24659100
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H28N4O3/c1-3-25(4-2)21(16-8-6-5-7-9-16)15-23-22(27)17-10-13-19(24-18-11-12-18)20(14-17)26(28)29/h5-10,13-14,18,21,24H,3-4,11-12,15H2,1-2H3,(H,23,27)
InChIKeyKFVDOTGWLYRSDX-UHFFFAOYSA-N
XLogP3.98
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.98
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-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 43003475
N-[2-(diethylamino)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18167201
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)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
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
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
CID 119202056

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide (CID 24659100) is 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide is CCN(CC)C(CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide?
The InChIKey is KFVDOTGWLYRSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-25(4-2)21(16-8-6-5-7-9-16)15-23-22(27)17-10-13-19(24-18-11-12-18)20(14-17)26(28)29/h5-10,13-14,18,21,24H,3-4,11-12,15H2,1-2H3,(H,23,27).
What are the key properties of 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide is sourced from PubChem (CID 24659100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).