N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide

C28H38N2O4S — CID 3418475

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide
SMILESC=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)C1CCCCC1
InChIInChI=1S/C28H38N2O4S/c1-5-15-30(28(32)23-9-7-6-8-10-23)20-27(31)29(19-26-21(2)14-17-35-26)16-13-22-11-12-24(33-3)25(18-22)34-4/h5,11-12,14,17-18,23H,1,6-10,13,15-16,19-20H2,2-4H3
InChIKeyKRHMTBAXLLEHNF-UHFFFAOYSA-N
MW498.69 g/mol
LogP5.24
Rot. Bonds12

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide (PubChem CID 3418475) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide
PubChem CID3418475
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide
SMILESC=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)C1CCCCC1
InChIInChI=1S/C28H38N2O4S/c1-5-15-30(28(32)23-9-7-6-8-10-23)20-27(31)29(19-26-21(2)14-17-35-26)16-13-22-11-12-24(33-3)25(18-22)34-4/h5,11-12,14,17-18,23H,1,6-10,13,15-16,19-20H2,2-4H3
InChIKeyKRHMTBAXLLEHNF-UHFFFAOYSA-N
XLogP5.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3346970
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide
CID 5075379
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4616642
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
CID 4188013
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 3396706
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide
CID 5058188
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 4102351
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42776554
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3424220
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 42777615
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 4037485
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4118603

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide (CID 3418475) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide is C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)C1CCCCC1.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide?
The InChIKey is KRHMTBAXLLEHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-5-15-30(28(32)23-9-7-6-8-10-23)20-27(31)29(19-26-21(2)14-17-35-26)16-13-22-11-12-24(33-3)25(18-22)34-4/h5,11-12,14,17-18,23H,1,6-10,13,15-16,19-20H2,2-4H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide has a molecular weight of 498.69 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclohexanecarboxamide is sourced from PubChem (CID 3418475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).