methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate

C21H29NO6 — CID 108767565

IUPACmethyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H29NO6/c1-25-17-11-14(12-18(26-2)20(17)27-3)9-10-19(23)22-13-15-7-5-6-8-16(15)21(24)28-4/h9-12,15-16H,5-8,13H2,1-4H3,(H,22,23)/b10-9+
InChIKeyZMSHOHLDLHEYTB-MDZDMXLPSA-N
MW391.46 g/mol
LogP2.82
Rot. Bonds8

About methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108767565) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID108767565
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namemethyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H29NO6/c1-25-17-11-14(12-18(26-2)20(17)27-3)9-10-19(23)22-13-15-7-5-6-8-16(15)21(24)28-4/h9-12,15-16H,5-8,13H2,1-4H3,(H,22,23)/b10-9+
InChIKeyZMSHOHLDLHEYTB-MDZDMXLPSA-N
XLogP2.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558
2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 75303877
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 99903531
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide
CID 18518196
(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
(E)-N'-(2-phenylacetyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 24637532
(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90521658
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (CID 108767565) is methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is ZMSHOHLDLHEYTB-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H29NO6/c1-25-17-11-14(12-18(26-2)20(17)27-3)9-10-19(23)22-13-15-7-5-6-8-16(15)21(24)28-4/h9-12,15-16H,5-8,13H2,1-4H3,(H,22,23)/b10-9+.
What are the key properties of methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108767565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).