methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate

C24H29NO5 — CID 54210068

IUPACmethyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H29NO5/c1-28-21-13-12-18(15-22(21)29-2)19-6-4-5-7-20(19)25-24(27)17-10-8-16(9-11-17)14-23(26)30-3/h8-13,15,19-20H,4-7,14H2,1-3H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyPVIHZJUNMFDIFE-WOJBJXKFSA-N
MW411.50 g/mol
LogP3.88
Rot. Bonds7

About methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate

methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate (PubChem CID 54210068) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate
PubChem CID54210068
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namemethyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H29NO5/c1-28-21-13-12-18(15-22(21)29-2)19-6-4-5-7-20(19)25-24(27)17-10-8-16(9-11-17)14-23(26)30-3/h8-13,15,19-20H,4-7,14H2,1-3H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyPVIHZJUNMFDIFE-WOJBJXKFSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxy-3-(2-methoxyethoxy)benzamide
CID 18406774
3-cyclobutyloxy-N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxybenzamide
CID 23117228
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 18403991
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide
CID 18406743
N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide
CID 87855420
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(2-ethyltetrazol-5-yl)benzamide
CID 18621298
3-benzoyl-N-[2-(3,4-dimethoxyphenyl)cyclohexyl]benzamide
CID 18406745
ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
CID 69492937
N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 70099471
2-(3,4-dimethoxyphenyl)-N-methylcycloheptan-1-amine
CID 62801123
N-(2-chlorocyclohexyl)-3,4-dimethoxybenzamide
CID 114301169
N-[2-(hydroxymethyl)cyclopentyl]-3,4-dimethoxybenzamide
CID 103751338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate (CID 54210068) is methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate is COC(=O)Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate?
The InChIKey is PVIHZJUNMFDIFE-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29NO5/c1-28-21-13-12-18(15-22(21)29-2)19-6-4-5-7-20(19)25-24(27)17-10-8-16(9-11-17)14-23(26)30-3/h8-13,15,19-20H,4-7,14H2,1-3H3,(H,25,27)/t19-,20-/m1/s1.
What are the key properties of methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate?
methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate has a molecular weight of 411.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate is sourced from PubChem (CID 54210068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).