5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid

C13H19N3O2 — CID 68912100

IUPAC5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid
SMILESC/N=C(\N)Nc1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C13H19N3O2/c1-15-13(14)16-11-8-6-10(7-9-11)4-2-3-5-12(17)18/h6-9H,2-5H2,1H3,(H,17,18)(H3,14,15,16)
InChIKeyHCARIXRGCWVVDW-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.84
Rot. Bonds6

About 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid

5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid (PubChem CID 68912100) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid
PubChem CID68912100
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid
SMILESC/N=C(\N)Nc1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C13H19N3O2/c1-15-13(14)16-11-8-6-10(7-9-11)4-2-3-5-12(17)18/h6-9H,2-5H2,1H3,(H,17,18)(H3,14,15,16)
InChIKeyHCARIXRGCWVVDW-UHFFFAOYSA-N
XLogP1.84
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
5-(4-acetamidophenyl)pentanoic acid
CID 82255364
7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid
CID 15667466
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
10-(4-methylphenyl)decanoic acid
CID 54262490
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
15-phenylpentadecanoic acid
CID 2737151
N-(4-heptylphenyl)heptanamide
CID 101077737
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
7-(4-iodophenyl)heptanoic acid
CID 177483295

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid (CID 68912100) is 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid is C/N=C(\N)Nc1ccc(CCCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid?
The InChIKey is HCARIXRGCWVVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-13(14)16-11-8-6-10(7-9-11)4-2-3-5-12(17)18/h6-9H,2-5H2,1H3,(H,17,18)(H3,14,15,16).
What are the key properties of 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid?
5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 68912100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).