N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide

C31H35N3O4S — CID 5020779

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1OC
InChIInChI=1S/C31H35N3O4S/c1-22(2)34(31(36)32-27-13-7-10-24-9-5-6-12-26(24)27)21-30(35)33(20-25-11-8-18-39-25)17-16-23-14-15-28(37-3)29(19-23)38-4/h5-15,18-19,22H,16-17,20-21H2,1-4H3,(H,32,36)
InChIKeyNBIXAIAXQBVMTI-UHFFFAOYSA-N
MW545.71 g/mol
LogP6.43
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5020779) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID5020779
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1OC
InChIInChI=1S/C31H35N3O4S/c1-22(2)34(31(36)32-27-13-7-10-24-9-5-6-12-26(24)27)21-30(35)33(20-25-11-8-18-39-25)17-16-23-14-15-28(37-3)29(19-23)38-4/h5-15,18-19,22H,16-17,20-21H2,1-4H3,(H,32,36)
InChIKeyNBIXAIAXQBVMTI-UHFFFAOYSA-N
XLogP6.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3608497
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide
CID 4003325
2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3273467
2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5108587
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
2-[butyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3984329
2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3954876
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984326
2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4011032
2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004398
2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4033704

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 5020779) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NBIXAIAXQBVMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-22(2)34(31(36)32-27-13-7-10-24-9-5-6-12-26(24)27)21-30(35)33(20-25-11-8-18-39-25)17-16-23-14-15-28(37-3)29(19-23)38-4/h5-15,18-19,22H,16-17,20-21H2,1-4H3,(H,32,36).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 545.71 g/mol, XLogP of 6.43, 11 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-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5020779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).