4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide

C21H24N4O4 — CID 55657645

IUPAC4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O4/c1-3-20(26)24-17-7-4-14(5-8-17)13(2)22-21(27)15-6-11-18(23-16-9-10-16)19(12-15)25(28)29/h4-8,11-13,16,23H,3,9-10H2,1-2H3,(H,22,27)(H,24,26)
InChIKeyFIRNRTJGBGXLIJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.01
Rot. Bonds8

About 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide

4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide (PubChem CID 55657645) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
PubChem CID55657645
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O4/c1-3-20(26)24-17-7-4-14(5-8-17)13(2)22-21(27)15-6-11-18(23-16-9-10-16)19(12-15)25(28)29/h4-8,11-13,16,23H,3,9-10H2,1-2H3,(H,22,27)(H,24,26)
InChIKeyFIRNRTJGBGXLIJ-UHFFFAOYSA-N
XLogP4.01
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.01
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

3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653893
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 43003475
4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 55502261
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide (CID 55657645) is 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide is CCC(=O)Nc1ccc(C(C)NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide?
The InChIKey is FIRNRTJGBGXLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-20(26)24-17-7-4-14(5-8-17)13(2)22-21(27)15-6-11-18(23-16-9-10-16)19(12-15)25(28)29/h4-8,11-13,16,23H,3,9-10H2,1-2H3,(H,22,27)(H,24,26).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide has a molecular weight of 396.45 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide is sourced from PubChem (CID 55657645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).