5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid

C18H20N2O2 — CID 54151029

IUPAC5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid
SMILES[H]/N=C(\N)c1cccc(-c2ccccc2CCCCC(=O)O)c1
InChIInChI=1S/C18H20N2O2/c19-18(20)15-9-5-8-14(12-15)16-10-3-1-6-13(16)7-2-4-11-17(21)22/h1,3,5-6,8-10,12H,2,4,7,11H2,(H3,19,20)(H,21,22)
InChIKeyOHTFSQGKPKOKQU-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.44
Rot. Bonds7

About 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid

5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid (PubChem CID 54151029) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid
PubChem CID54151029
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid
SMILES[H]/N=C(\N)c1cccc(-c2ccccc2CCCCC(=O)O)c1
InChIInChI=1S/C18H20N2O2/c19-18(20)15-9-5-8-14(12-15)16-10-3-1-6-13(16)7-2-4-11-17(21)22/h1,3,5-6,8-10,12H,2,4,7,11H2,(H3,19,20)(H,21,22)
InChIKeyOHTFSQGKPKOKQU-UHFFFAOYSA-N
XLogP3.44
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.44
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

N-(4-carbamimidoylphenyl)-2-[2-(3-carbamimidoylphenyl)phenyl]acetamide
CID 87951181
4-(2-carbamimidoylphenyl)butanoic acid
CID 140979428
2-[2-(3-acetylphenyl)phenyl]acetic acid
CID 11572401
3-(5-phenyl-1H-pyrrol-2-yl)benzenecarboximidamide
CID 89250354
benzenecarboximidamide;propanoic acid
CID 159833627
13-(9H-fluoren-1-yl)tridecanoic acid
CID 175383257
6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide
CID 57148490
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
benzene-1,3-dicarboxamide;hexanedioic acid
CID 175137558
5-(9-oxofluoren-4-yl)pentanoic acid
CID 69332355
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid?
The IUPAC name of 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid (CID 54151029) is 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid?
The canonical SMILES for 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid is [H]/N=C(\N)c1cccc(-c2ccccc2CCCCC(=O)O)c1.
What is the InChIKey of 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid?
The InChIKey is OHTFSQGKPKOKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-18(20)15-9-5-8-14(12-15)16-10-3-1-6-13(16)7-2-4-11-17(21)22/h1,3,5-6,8-10,12H,2,4,7,11H2,(H3,19,20)(H,21,22).
What are the key properties of 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid?
5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid has a molecular weight of 296.37 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid is sourced from PubChem (CID 54151029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).