3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid

C11H15N3O2 — CID 68909409

IUPAC3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
SMILESC/N=C(\N)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C11H15N3O2/c1-13-11(12)14-9-5-2-8(3-6-9)4-7-10(15)16/h2-3,5-6H,4,7H2,1H3,(H,15,16)(H3,12,13,14)
InChIKeyUIAAESBUGSGSJB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.06
Rot. Bonds4

About 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid

3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid (PubChem CID 68909409) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
PubChem CID68909409
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
SMILESC/N=C(\N)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C11H15N3O2/c1-13-11(12)14-9-5-2-8(3-6-9)4-7-10(15)16/h2-3,5-6H,4,7H2,1H3,(H,15,16)(H3,12,13,14)
InChIKeyUIAAESBUGSGSJB-UHFFFAOYSA-N
XLogP1.06
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
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3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
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3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
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3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid (CID 68909409) is 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid is C/N=C(\N)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid?
The InChIKey is UIAAESBUGSGSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-13-11(12)14-9-5-2-8(3-6-9)4-7-10(15)16/h2-3,5-6H,4,7H2,1H3,(H,15,16)(H3,12,13,14).
What are the key properties of 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid?
3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 68909409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).