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

C22H26N4O2 — CID 11463076

IUPAC2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(C#N)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H26N4O2/c1-25(22(28)14-24-19-9-7-17(13-23)8-10-19)21(18-5-3-2-4-6-18)16-26-12-11-20(27)15-26/h2-10,20-21,24,27H,11-12,14-16H2,1H3/t20-,21+/m0/s1
InChIKeyOFWFFTWMIACSFG-LEWJYISDSA-N
MW378.48 g/mol
LogP2.24
Rot. Bonds7

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

2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 11463076) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
PubChem CID11463076
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(C#N)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H26N4O2/c1-25(22(28)14-24-19-9-7-17(13-23)8-10-19)21(18-5-3-2-4-6-18)16-26-12-11-20(27)15-26/h2-10,20-21,24,27H,11-12,14-16H2,1H3/t20-,21+/m0/s1
InChIKeyOFWFFTWMIACSFG-LEWJYISDSA-N
XLogP2.24
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 11463076) is 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)CNc1ccc(C#N)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is OFWFFTWMIACSFG-LEWJYISDSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-25(22(28)14-24-19-9-7-17(13-23)8-10-19)21(18-5-3-2-4-6-18)16-26-12-11-20(27)15-26/h2-10,20-21,24,27H,11-12,14-16H2,1H3/t20-,21+/m0/s1.
What are the key properties of 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 378.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 11463076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).