cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide

C18H26N2O4 — CID 96528414

IUPACcis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide
SMILESCOc1cc(CCC(=O)N[C@H]2CCCC[C@H]2C(N)=O)cc(OC)c1
InChIInChI=1S/C18H26N2O4/c1-23-13-9-12(10-14(11-13)24-2)7-8-17(21)20-16-6-4-3-5-15(16)18(19)22/h9-11,15-16H,3-8H2,1-2H3,(H2,19,22)(H,20,21)/t15-,16+/m1/s1
InChIKeyFVQXMAXPWGSWMT-CVEARBPZSA-N
MW334.42 g/mol
LogP1.80
Rot. Bonds7

About cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide

cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide (PubChem CID 96528414) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide
PubChem CID96528414
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namecis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide
SMILESCOc1cc(CCC(=O)N[C@H]2CCCC[C@H]2C(N)=O)cc(OC)c1
InChIInChI=1S/C18H26N2O4/c1-23-13-9-12(10-14(11-13)24-2)7-8-17(21)20-16-6-4-3-5-15(16)18(19)22/h9-11,15-16H,3-8H2,1-2H3,(H2,19,22)(H,20,21)/t15-,16+/m1/s1
InChIKeyFVQXMAXPWGSWMT-CVEARBPZSA-N
XLogP1.80
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide
CID 62956927
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 11926303
N-(2-aminocycloheptyl)-3-(4-methoxyphenyl)propanamide
CID 63257730
1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea
CID 9090148
2-(3-pyridin-3-ylpropanoylamino)cyclopentane-1-carboxamide
CID 71989741
3-(3,5-dimethoxyphenyl)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119425554
2-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]cyclopentane-1-carboxamide
CID 75388302
2-(4-aminobutanoylamino)cyclohexane-1-carboxamide
CID 119334193
3-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethyl)cyclohexyl]propanamide
CID 43046784
N-[2-(aminomethyl)cyclohexyl]-3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 119612216
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
N-(2-carbamothioylcyclopentyl)-3-(4-methylphenyl)propanamide
CID 62955876

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide (CID 96528414) is cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide is COc1cc(CCC(=O)N[C@H]2CCCC[C@H]2C(N)=O)cc(OC)c1.
What is the InChIKey of cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide?
The InChIKey is FVQXMAXPWGSWMT-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-23-13-9-12(10-14(11-13)24-2)7-8-17(21)20-16-6-4-3-5-15(16)18(19)22/h9-11,15-16H,3-8H2,1-2H3,(H2,19,22)(H,20,21)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide?
cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 96528414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).