1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid

C19H27NO4 — CID 22112051

IUPAC1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C)ccc1C(C)C(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C19H27NO4/c1-12-7-8-15(16(10-12)24-4)14(3)17(21)20-19(18(22)23)9-5-6-13(2)11-19/h7-8,10,13-14H,5-6,9,11H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYOXAYJILFOLTJR-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.26
Rot. Bonds5

About 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid

1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 22112051) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID22112051
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C)ccc1C(C)C(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C19H27NO4/c1-12-7-8-15(16(10-12)24-4)14(3)17(21)20-19(18(22)23)9-5-6-13(2)11-19/h7-8,10,13-14H,5-6,9,11H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYOXAYJILFOLTJR-UHFFFAOYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 22112068
1-[2-(4-methoxy-2-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 22112040
1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 22327448
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
1-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61295031
1-[(2-amino-3-methylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61293194
1-[(2-amino-3,3-dimethylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 76897664
1-[(3-amino-2-methylpropanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 62668574
1-(4-methoxypentanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 113382104
1-[(2-methoxy-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61183715
3-methyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752561
cis-(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylic acid
CID 132542531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid (CID 22112051) is 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid is COc1cc(C)ccc1C(C)C(=O)NC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is YOXAYJILFOLTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12-7-8-15(16(10-12)24-4)14(3)17(21)20-19(18(22)23)9-5-6-13(2)11-19/h7-8,10,13-14H,5-6,9,11H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid?
1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 22112051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).