3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid

C18H25NO3 — CID 120541391

IUPAC3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid
SMILESCCC1(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)CCCC1
InChIInChI=1S/C18H25NO3/c1-3-18(10-4-5-11-18)17(22)19-15-8-6-14(7-9-15)12-13(2)16(20)21/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyONSJLCFBKCNBFP-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.86
Rot. Bonds6

About 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid

3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid (PubChem CID 120541391) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid
PubChem CID120541391
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid
SMILESCCC1(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)CCCC1
InChIInChI=1S/C18H25NO3/c1-3-18(10-4-5-11-18)17(22)19-15-8-6-14(7-9-15)12-13(2)16(20)21/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyONSJLCFBKCNBFP-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-N-[4-[(propan-2-ylamino)methyl]phenyl]cyclopentane-1-carboxamide
CID 106910485
3-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 120541290
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
4-[(1-ethylcyclopentanecarbonyl)amino]-2-fluorobenzoic acid
CID 103925771
3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120540910
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541285
4-ethyl-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 63127797
2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid
CID 120541500
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
1-(aminomethyl)-N-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxamide
CID 115182510

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid (CID 120541391) is 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid is CCC1(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)CCCC1.
What is the InChIKey of 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid?
The InChIKey is ONSJLCFBKCNBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-18(10-4-5-11-18)17(22)19-15-8-6-14(7-9-15)12-13(2)16(20)21/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid?
3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).