2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide

C20H27N3OS — CID 18088648

IUPAC2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)CN(C)Cc1sccc1C
InChIInChI=1S/C20H27N3OS/c1-15-8-11-25-19(15)13-22(3)14-20(24)21-18-7-6-17(12-16(18)2)23-9-4-5-10-23/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3,(H,21,24)
InChIKeyDFYRBVBALYBNNX-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.04
Rot. Bonds6

About 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide

2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 18088648) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID18088648
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)CN(C)Cc1sccc1C
InChIInChI=1S/C20H27N3OS/c1-15-8-11-25-19(15)13-22(3)14-20(24)21-18-7-6-17(12-16(18)2)23-9-4-5-10-23/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3,(H,21,24)
InChIKeyDFYRBVBALYBNNX-UHFFFAOYSA-N
XLogP4.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 46564173
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 18094899
N-(2,5-dichlorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433733
N-(5-chloro-2-fluorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9434187
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 46555969
N-(3-chloro-4-methylphenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433715
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 9433713
N-(4-chloro-2-nitrophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433855
2-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 34201318
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
N-(4-chloro-2,5-dimethoxyphenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 51286626

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide (CID 18088648) is 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide is Cc1cc(N2CCCC2)ccc1NC(=O)CN(C)Cc1sccc1C.
What is the InChIKey of 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is DFYRBVBALYBNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-15-8-11-25-19(15)13-22(3)14-20(24)21-18-7-6-17(12-16(18)2)23-9-4-5-10-23/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3,(H,21,24).
What are the key properties of 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 357.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 18088648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).