4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid

C13H19N3O3 — CID 61407882

IUPAC4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
SMILESCNCc1cccc(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C13H19N3O3/c1-14-9-10-4-2-5-11(8-10)16-13(19)15-7-3-6-12(17)18/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKPZRXCUYBLICHV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.39
Rot. Bonds7

About 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid

4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 61407882) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID61407882
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
SMILESCNCc1cccc(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C13H19N3O3/c1-14-9-10-4-2-5-11(8-10)16-13(19)15-7-3-6-12(17)18/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKPZRXCUYBLICHV-UHFFFAOYSA-N
XLogP1.39
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
CID 79463447
2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 80540752
2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 107838735
2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-[[3-(3-phenylpropyl)phenyl]carbamoylamino]propanoic acid
CID 122078849
4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid
CID 88964429
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65223578
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
CID 65345451
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid (CID 61407882) is 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid is CNCc1cccc(NC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is KPZRXCUYBLICHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-14-9-10-4-2-5-11(8-10)16-13(19)15-7-3-6-12(17)18/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 61407882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).