4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide

C20H23N5O4 — CID 9432237

IUPAC4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H23N5O4/c1-12-3-7-16(13(2)9-12)21-11-19(26)23-24-20(27)14-4-8-17(22-15-5-6-15)18(10-14)25(28)29/h3-4,7-10,15,21-22H,5-6,11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYBDJCUDQFWWUEL-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.66
Rot. Bonds7

About 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide

4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide (PubChem CID 9432237) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide
PubChem CID9432237
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H23N5O4/c1-12-3-7-16(13(2)9-12)21-11-19(26)23-24-20(27)14-4-8-17(22-15-5-6-15)18(10-14)25(28)29/h3-4,7-10,15,21-22H,5-6,11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYBDJCUDQFWWUEL-UHFFFAOYSA-N
XLogP2.66
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26713720
4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
N'-[2-(2,4-dimethylanilino)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9273255
4-(cyclopropylamino)-N'-[2-(2-fluorophenoxy)acetyl]-3-nitrobenzohydrazide
CID 9158207
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 52719706
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N'-[2-(2,4-dimethylanilino)acetyl]thiophene-3-carbohydrazide
CID 51429705
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
N'-[4-(cyclopropylamino)-3-nitrobenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 26821084

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide?
The IUPAC name of 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide (CID 9432237) is 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide is Cc1ccc(NCC(=O)NNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide?
The InChIKey is YBDJCUDQFWWUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-3-7-16(13(2)9-12)21-11-19(26)23-24-20(27)14-4-8-17(22-15-5-6-15)18(10-14)25(28)29/h3-4,7-10,15,21-22H,5-6,11H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide?
4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide has a molecular weight of 397.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 9432237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).