3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid

C18H25NO3 — CID 70522794

IUPAC3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid
SMILESCC(N)C1CCC(C(=O)c2ccc(CCC(=O)O)cc2)CC1
InChIInChI=1S/C18H25NO3/c1-12(19)14-7-9-16(10-8-14)18(22)15-5-2-13(3-6-15)4-11-17(20)21/h2-3,5-6,12,14,16H,4,7-11,19H2,1H3,(H,20,21)
InChIKeyLJQCYHORCSVUAI-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.04
Rot. Bonds6

About 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid

3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid (PubChem CID 70522794) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid
PubChem CID70522794
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid
SMILESCC(N)C1CCC(C(=O)c2ccc(CCC(=O)O)cc2)CC1
InChIInChI=1S/C18H25NO3/c1-12(19)14-7-9-16(10-8-14)18(22)15-5-2-13(3-6-15)4-11-17(20)21/h2-3,5-6,12,14,16H,4,7-11,19H2,1H3,(H,20,21)
InChIKeyLJQCYHORCSVUAI-UHFFFAOYSA-N
XLogP3.04
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-propan-2-ylcyclohexyl)-(4-propylphenyl)methanone
CID 65425046
3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid
CID 105474317
2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate
CID 175396158
cyclopropyl-[4-(4-propylphenyl)phenyl]methanone
CID 145118080
[4-(2-methylpropyl)phenyl]-(oxan-4-yl)methanone
CID 62906178
2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid
CID 67524040
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145
(4-ethylcyclohexyl)-(4-propylphenyl)methanone
CID 65392475
N-[2-[4-(cyclopropanecarbonyl)phenyl]ethyl]acetamide
CID 20803106
3-[4-[(18F)fluoro-di(propan-2-yl)silyl]phenyl]propanoic acid
CID 24826465
[4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride
CID 162315237
[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium
CID 143652387

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid (CID 70522794) is 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid is CC(N)C1CCC(C(=O)c2ccc(CCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid?
The InChIKey is LJQCYHORCSVUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(19)14-7-9-16(10-8-14)18(22)15-5-2-13(3-6-15)4-11-17(20)21/h2-3,5-6,12,14,16H,4,7-11,19H2,1H3,(H,20,21).
What are the key properties of 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid?
3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid is sourced from PubChem (CID 70522794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).