4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide

C12H16N4O3 — CID 82990452

IUPAC4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide
SMILESCCNC(=O)c1ccc(NC2CC2N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3/c1-2-14-12(17)7-3-4-9(11(5-7)16(18)19)15-10-6-8(10)13/h3-5,8,10,15H,2,6,13H2,1H3,(H,14,17)
InChIKeyJNKVUUGTWCEDFU-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.86
Rot. Bonds5

About 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide

4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide (PubChem CID 82990452) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide
PubChem CID82990452
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide
SMILESCCNC(=O)c1ccc(NC2CC2N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3/c1-2-14-12(17)7-3-4-9(11(5-7)16(18)19)15-10-6-8(10)13/h3-5,8,10,15H,2,6,13H2,1H3,(H,14,17)
InChIKeyJNKVUUGTWCEDFU-UHFFFAOYSA-N
XLogP0.86
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.86
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

4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-ethyl-3-[(2-methylcyclopropyl)amino]-4-nitrobenzamide
CID 82989306
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
CID 106191298
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
3-amino-N-ethyl-4-[(2-methylcyclopropyl)amino]benzamide
CID 82999769

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide?
The IUPAC name of 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide (CID 82990452) is 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide?
The canonical SMILES for 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide is CCNC(=O)c1ccc(NC2CC2N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide?
The InChIKey is JNKVUUGTWCEDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-14-12(17)7-3-4-9(11(5-7)16(18)19)15-10-6-8(10)13/h3-5,8,10,15H,2,6,13H2,1H3,(H,14,17).
What are the key properties of 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide?
4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide has a molecular weight of 264.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 82990452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).