4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide

C12H14N4O4 — CID 43400441

IUPAC4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCC(=O)NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4/c13-12(18)7-1-4-9(10(5-7)16(19)20)14-6-11(17)15-8-2-3-8/h1,4-5,8,14H,2-3,6H2,(H2,13,18)(H,15,17)
InChIKeyNTMOQRPNNKBOSC-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.38
Rot. Bonds6

About 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide

4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide (PubChem CID 43400441) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
PubChem CID43400441
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCC(=O)NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4/c13-12(18)7-1-4-9(10(5-7)16(19)20)14-6-11(17)15-8-2-3-8/h1,4-5,8,14H,2-3,6H2,(H2,13,18)(H,15,17)
InChIKeyNTMOQRPNNKBOSC-UHFFFAOYSA-N
XLogP0.38
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.38
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-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
2-(3-amino-4-nitroanilino)-N-cyclopropylacetamide
CID 106749007
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide
CID 115308107
4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
CID 64743861
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide (CID 43400441) is 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide is NC(=O)c1ccc(NCC(=O)NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide?
The InChIKey is NTMOQRPNNKBOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c13-12(18)7-1-4-9(10(5-7)16(19)20)14-6-11(17)15-8-2-3-8/h1,4-5,8,14H,2-3,6H2,(H2,13,18)(H,15,17).
What are the key properties of 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide?
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide has a molecular weight of 278.27 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 43400441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).