N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide

C32H40N2O4S — CID 3438241

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(CCCCC)cc1
InChIInChI=1S/C32H40N2O4S/c1-5-7-8-10-25-12-15-27(16-13-25)32(36)34(19-6-2)24-31(35)33(23-28-11-9-21-39-28)20-18-26-14-17-29(37-3)30(22-26)38-4/h6,9,11-17,21-22H,2,5,7-8,10,18-20,23-24H2,1,3-4H3
InChIKeyFBLMJXLHRDIWCN-UHFFFAOYSA-N
MW548.75 g/mol
LogP6.40
Rot. Bonds16

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide (PubChem CID 3438241) has the molecular formula C32H40N2O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
PubChem CID3438241
Molecular FormulaC32H40N2O4S
Molecular Weight548.75 g/mol
Exact Mass548.27
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(CCCCC)cc1
InChIInChI=1S/C32H40N2O4S/c1-5-7-8-10-25-12-15-27(16-13-25)32(36)34(19-6-2)24-31(35)33(23-28-11-9-21-39-28)20-18-26-14-17-29(37-3)30(22-26)38-4/h6,9,11-17,21-22H,2,5,7-8,10,18-20,23-24H2,1,3-4H3
InChIKeyFBLMJXLHRDIWCN-UHFFFAOYSA-N
XLogP6.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide
CID 4032693
4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 4208975
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 4261976
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
CID 4670441
2-[butyl(dimethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225443
2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5038837
2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3931657
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 42665209
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylpentanamide
CID 4021860
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
CID 4210246
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
CID 3944832
2-(butylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4196913

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide (CID 3438241) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(CCCCC)cc1.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide?
The InChIKey is FBLMJXLHRDIWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4S/c1-5-7-8-10-25-12-15-27(16-13-25)32(36)34(19-6-2)24-31(35)33(23-28-11-9-21-39-28)20-18-26-14-17-29(37-3)30(22-26)38-4/h6,9,11-17,21-22H,2,5,7-8,10,18-20,23-24H2,1,3-4H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide has a molecular weight of 548.75 g/mol, XLogP of 6.40, 16 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-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 3438241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).