1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid

C20H29NO6 — CID 120539528

IUPAC1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CCC(=O)N(C)C2(C(=O)O)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C20H29NO6/c1-21(20(19(23)24)10-6-5-7-11-20)17(22)9-8-14-12-15(25-2)18(27-4)16(13-14)26-3/h12-13H,5-11H2,1-4H3,(H,23,24)
InChIKeySWIZHFZFXNPGOV-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.89
Rot. Bonds8

About 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid

1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120539528) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120539528
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CCC(=O)N(C)C2(C(=O)O)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C20H29NO6/c1-21(20(19(23)24)10-6-5-7-11-20)17(22)9-8-14-12-15(25-2)18(27-4)16(13-14)26-3/h12-13H,5-11H2,1-4H3,(H,23,24)
InChIKeySWIZHFZFXNPGOV-UHFFFAOYSA-N
XLogP2.89
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[methyl(3-thiophen-3-ylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 120539458
N-methyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 116845027
N-methoxy-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 11832915
1-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120690006
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-(3-amino-4,5-dimethoxyphenyl)-N,N-dimethylpropanamide
CID 82070872
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
N-[1-(aminomethyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 119565765
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 94277738
1-[hexanoyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120539722
1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540141
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid (CID 120539528) is 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid is COc1cc(CCC(=O)N(C)C2(C(=O)O)CCCCC2)cc(OC)c1OC.
What is the InChIKey of 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SWIZHFZFXNPGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-21(20(19(23)24)10-6-5-7-11-20)17(22)9-8-14-12-15(25-2)18(27-4)16(13-14)26-3/h12-13H,5-11H2,1-4H3,(H,23,24).
What are the key properties of 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid?
1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 379.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).