1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid

C19H27NO4 — CID 120545023

IUPAC1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C(C)CC(=O)NCC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C19H27NO4/c1-14(15-7-6-8-16(12-15)24-2)11-17(21)20-13-19(18(22)23)9-4-3-5-10-19/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVYLSJCFGGFSOEJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.34
Rot. Bonds7

About 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120545023) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120545023
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C(C)CC(=O)NCC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C19H27NO4/c1-14(15-7-6-8-16(12-15)24-2)11-17(21)20-13-19(18(22)23)9-4-3-5-10-19/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVYLSJCFGGFSOEJ-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[[2-(3-methoxyphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544351
N-[2-(ethylamino)ethyl]-3-(3-methoxyphenyl)butanamide
CID 119508296
(3R)-N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(3-methoxyphenyl)butanamide
CID 97018455
N-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methoxyphenyl)butanamide
CID 71973986
3-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]butanamide
CID 111485734
N-[(1-hydroxycyclopentyl)methyl]-3-phenylbutanamide
CID 110626464
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
1-[(3-methylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81367949
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
1-cyclohexyl-3-(3-methoxyphenyl)butan-1-one
CID 123909157
N-[[1-(dimethylamino)cyclohexyl]methyl]-3-phenylbutanamide
CID 4787583
N-[(1-hydroxycyclohexyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 64866121

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 120545023) is 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid is COc1cccc(C(C)CC(=O)NCC2(C(=O)O)CCCCC2)c1.
What is the InChIKey of 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VYLSJCFGGFSOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(15-7-6-8-16(12-15)24-2)11-17(21)20-13-19(18(22)23)9-4-3-5-10-19/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).