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

C30H39N3O4S — CID 3984326

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C30H39N3O4S/c1-21(2)18-33(30(35)31-26-11-7-9-22(3)23(26)4)20-29(34)32(19-25-10-8-16-38-25)15-14-24-12-13-27(36-5)28(17-24)37-6/h7-13,16-17,21H,14-15,18-20H2,1-6H3,(H,31,35)
InChIKeyYXDDSEHRWIQNPU-UHFFFAOYSA-N
MW537.73 g/mol
LogP6.14
Rot. Bonds12

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3984326) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3984326
Molecular FormulaC30H39N3O4S
Molecular Weight537.73 g/mol
Exact Mass537.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C30H39N3O4S/c1-21(2)18-33(30(35)31-26-11-7-9-22(3)23(26)4)20-29(34)32(19-25-10-8-16-38-25)15-14-24-12-13-27(36-5)28(17-24)37-6/h7-13,16-17,21H,14-15,18-20H2,1-6H3,(H,31,35)
InChIKeyYXDDSEHRWIQNPU-UHFFFAOYSA-N
XLogP6.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5136069
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-methylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3608497
2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004398
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4265221
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-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5020779
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3358510
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 3396706
2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3273467
2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4017036
2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5108587

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3984326) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)Nc2cccc(C)c2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YXDDSEHRWIQNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-21(2)18-33(30(35)31-26-11-7-9-22(3)23(26)4)20-29(34)32(19-25-10-8-16-38-25)15-14-24-12-13-27(36-5)28(17-24)37-6/h7-13,16-17,21H,14-15,18-20H2,1-6H3,(H,31,35).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 537.73 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3984326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).