3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid

C13H19N3O3 — CID 55134853

IUPAC3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCNCc1cccc(NC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C13H19N3O3/c1-14-9-10-4-3-5-11(8-10)15-13(19)16(2)7-6-12(17)18/h3-5,8,14H,6-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyHYABFQHROWGFND-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.34
Rot. Bonds6

About 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid

3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid (PubChem CID 55134853) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
PubChem CID55134853
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCNCc1cccc(NC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C13H19N3O3/c1-14-9-10-4-3-5-11(8-10)15-13(19)16(2)7-6-12(17)18/h3-5,8,14H,6-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyHYABFQHROWGFND-UHFFFAOYSA-N
XLogP1.34
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
CID 63646129
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122084918
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 122078062
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
2-[3-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetic acid
CID 65345894
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid (CID 55134853) is 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid is CNCc1cccc(NC(=O)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is HYABFQHROWGFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-14-9-10-4-3-5-11(8-10)15-13(19)16(2)7-6-12(17)18/h3-5,8,14H,6-7,9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid?
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 55134853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).