2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C29H37N3O4S — CID 4004398

IUPAC2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccccc1C
InChIInChI=1S/C29H37N3O4S/c1-5-6-16-32(29(34)30-25-12-8-7-10-22(25)2)21-28(33)31(20-24-11-9-18-37-24)17-15-23-13-14-26(35-3)27(19-23)36-4/h7-14,18-19H,5-6,15-17,20-21H2,1-4H3,(H,30,34)
InChIKeyLGPCPCDISPHMRV-UHFFFAOYSA-N
MW523.70 g/mol
LogP5.98
Rot. Bonds13

About 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4004398) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4004398
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccccc1C
InChIInChI=1S/C29H37N3O4S/c1-5-6-16-32(29(34)30-25-12-8-7-10-22(25)2)21-28(33)31(20-24-11-9-18-37-24)17-15-23-13-14-26(35-3)27(19-23)36-4/h7-14,18-19H,5-6,15-17,20-21H2,1-4H3,(H,30,34)
InChIKeyLGPCPCDISPHMRV-UHFFFAOYSA-N
XLogP5.98
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3984329
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3608497
2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3603070
2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224406
2-[butyl(dimethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225443
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984326
2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4017036
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224407
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4235020
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3908063
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664023
2-[benzylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3933760

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4004398) is 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccccc1C.
What is the InChIKey of 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LGPCPCDISPHMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-5-6-16-32(29(34)30-25-12-8-7-10-22(25)2)21-28(33)31(20-24-11-9-18-37-24)17-15-23-13-14-26(35-3)27(19-23)36-4/h7-14,18-19H,5-6,15-17,20-21H2,1-4H3,(H,30,34).
What are the key properties of 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 523.70 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4004398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).