2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

C23H28N4O2 — CID 11280808

IUPAC2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H28N4O2/c1-25(20-10-8-18(14-24)9-11-20)17-23(29)26(2)22(19-6-4-3-5-7-19)16-27-13-12-21(28)15-27/h3-11,21-22,28H,12-13,15-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyKHCINLLTNWVGDL-FCHUYYIVSA-N
MW392.50 g/mol
LogP2.26
Rot. Bonds7

About 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 11280808) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
PubChem CID11280808
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H28N4O2/c1-25(20-10-8-18(14-24)9-11-20)17-23(29)26(2)22(19-6-4-3-5-7-19)16-27-13-12-21(28)15-27/h3-11,21-22,28H,12-13,15-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyKHCINLLTNWVGDL-FCHUYYIVSA-N
XLogP2.26
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 11280808) is 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is KHCINLLTNWVGDL-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-25(20-10-8-18(14-24)9-11-20)17-23(29)26(2)22(19-6-4-3-5-7-19)16-27-13-12-21(28)15-27/h3-11,21-22,28H,12-13,15-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 392.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-N-methylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 11280808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).