3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid

C20H23N3O3 — CID 58994514

IUPAC3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H23N3O3/c1-13-12-21-19(22-13)20(26)23-17-9-7-14(8-10-18(24)25)11-16(17)15-5-3-2-4-6-15/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,21,22)(H,23,26)(H,24,25)
InChIKeyRRARWEKMBWSSRK-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.95
Rot. Bonds6

About 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid

3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid (PubChem CID 58994514) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid
PubChem CID58994514
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H23N3O3/c1-13-12-21-19(22-13)20(26)23-17-9-7-14(8-10-18(24)25)11-16(17)15-5-3-2-4-6-15/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,21,22)(H,23,26)(H,24,25)
InChIKeyRRARWEKMBWSSRK-UHFFFAOYSA-N
XLogP3.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid (CID 58994514) is 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid is Cc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is RRARWEKMBWSSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-12-21-19(22-13)20(26)23-17-9-7-14(8-10-18(24)25)11-16(17)15-5-3-2-4-6-15/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,21,22)(H,23,26)(H,24,25).
What are the key properties of 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid?
3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 58994514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).