3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide

C14H22N4O2 — CID 82988450

IUPAC3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide
SMILESCCCCN(CC(N)=O)c1ccc(C(=O)NC)cc1N
InChIInChI=1S/C14H22N4O2/c1-3-4-7-18(9-13(16)19)12-6-5-10(8-11(12)15)14(20)17-2/h5-6,8H,3-4,7,9,15H2,1-2H3,(H2,16,19)(H,17,20)
InChIKeyOPMONXYBWMLQBP-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.72
Rot. Bonds7

About 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide

3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide (PubChem CID 82988450) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide
PubChem CID82988450
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide
SMILESCCCCN(CC(N)=O)c1ccc(C(=O)NC)cc1N
InChIInChI=1S/C14H22N4O2/c1-3-4-7-18(9-13(16)19)12-6-5-10(8-11(12)15)14(20)17-2/h5-6,8H,3-4,7,9,15H2,1-2H3,(H2,16,19)(H,17,20)
InChIKeyOPMONXYBWMLQBP-UHFFFAOYSA-N
XLogP0.72
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[butyl(ethyl)amino]-N-methylbenzamide
CID 82989107
3-amino-4-[butyl(methyl)amino]-N-methylbenzamide
CID 82989106
3-amino-4-(dibutylamino)benzamide
CID 43448369
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[cyclopropyl(propyl)amino]-N-methylbenzamide
CID 82989186
2-(4-amino-N-butyl-2-methylanilino)acetamide
CID 55002760
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
3-amino-4-[cyclopropyl(ethyl)amino]-N-methylbenzamide
CID 82988974
2-(2-amino-N-butyl-4-fluoro-5-methoxyanilino)acetamide
CID 55216070
2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide
CID 102713247
4-amino-3-[butyl(ethyl)amino]-N-ethylbenzamide
CID 55190897

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide (CID 82988450) is 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide is CCCCN(CC(N)=O)c1ccc(C(=O)NC)cc1N.
What is the InChIKey of 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide?
The InChIKey is OPMONXYBWMLQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-4-7-18(9-13(16)19)12-6-5-10(8-11(12)15)14(20)17-2/h5-6,8H,3-4,7,9,15H2,1-2H3,(H2,16,19)(H,17,20).
What are the key properties of 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide?
3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide has a molecular weight of 278.36 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide is sourced from PubChem (CID 82988450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).