N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide

C22H30N2O3S — CID 86953472

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CN1CCCC1c1ccc(C)s1
InChIInChI=1S/C22H30N2O3S/c1-5-23(14-17-9-10-19(26-3)20(13-17)27-4)22(25)15-24-12-6-7-18(24)21-11-8-16(2)28-21/h8-11,13,18H,5-7,12,14-15H2,1-4H3
InChIKeyMNLXJBCTRANXMF-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.26
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide (PubChem CID 86953472) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
PubChem CID86953472
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CN1CCCC1c1ccc(C)s1
InChIInChI=1S/C22H30N2O3S/c1-5-23(14-17-9-10-19(26-3)20(13-17)27-4)22(25)15-24-12-6-7-18(24)21-11-8-16(2)28-21/h8-11,13,18H,5-7,12,14-15H2,1-4H3
InChIKeyMNLXJBCTRANXMF-UHFFFAOYSA-N
XLogP4.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
CID 46655434
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8597756
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596284
N-benzyl-2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 51728109
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
3-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86916160
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953436
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
N-[(3,4-dimethoxyphenyl)methyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethylacetamide
CID 8576731
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyloxolane-2-carboxamide
CID 78808324
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8833800
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 43066238

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide (CID 86953472) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)CN1CCCC1c1ccc(C)s1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is MNLXJBCTRANXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-5-23(14-17-9-10-19(26-3)20(13-17)27-4)22(25)15-24-12-6-7-18(24)21-11-8-16(2)28-21/h8-11,13,18H,5-7,12,14-15H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 86953472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).