2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide

C19H27N3O — CID 15130811

IUPAC2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/t18-/m1/s1
InChIKeyYZFUGRMMNLCANV-GOSISDBHSA-N
MW313.44 g/mol
LogP2.68
Rot. Bonds6

About 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide

2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide (PubChem CID 15130811) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide
PubChem CID15130811
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/t18-/m1/s1
InChIKeyYZFUGRMMNLCANV-GOSISDBHSA-N
XLogP2.68
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide?
The IUPAC name of 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide (CID 15130811) is 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide is CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide?
The InChIKey is YZFUGRMMNLCANV-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide?
2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide has a molecular weight of 313.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide is sourced from PubChem (CID 15130811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).