2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide

C13H20N4O2 — CID 43458016

IUPAC2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)N(C)Cc1cccc(N)c1
InChIInChI=1S/C13H20N4O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-5-4-6-11(14)7-10/h4-7,9H,8,14H2,1-3H3,(H2,15,16,18,19)
InChIKeyASMRMPOQSILWCD-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.54
Rot. Bonds4

About 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide

2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide (PubChem CID 43458016) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
PubChem CID43458016
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)N(C)Cc1cccc(N)c1
InChIInChI=1S/C13H20N4O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-5-4-6-11(14)7-10/h4-7,9H,8,14H2,1-3H3,(H2,15,16,18,19)
InChIKeyASMRMPOQSILWCD-UHFFFAOYSA-N
XLogP0.54
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.54
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

(2R)-N-(methylcarbamoyl)-2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 94469192
2-[(3-cyanophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 42957830
2-[(3-aminophenyl)methyl-methylamino]-N-pentan-3-ylpropanamide
CID 43458006
(2R)-N-(methylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024362
(2S)-2-[(4-ethylphenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 8907646
(2R)-2-[(4-fluorophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 9251723
(2S)-2-[(4-methoxy-3,5-dimethylphenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 94817203
(2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide
CID 94184029
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
3-[(3-aminophenyl)methyl-methylamino]-N-methylpropanamide
CID 62325164
3-[methyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 60987240
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 8583899

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide (CID 43458016) is 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)N(C)Cc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide?
The InChIKey is ASMRMPOQSILWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-5-4-6-11(14)7-10/h4-7,9H,8,14H2,1-3H3,(H2,15,16,18,19).
What are the key properties of 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide?
2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide has a molecular weight of 264.33 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 43458016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).