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

C21H27N3O2 — CID 11256722

IUPAC2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)CNc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H27N3O2/c1-23(21(26)14-22-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-24-13-12-19(25)15-24/h2-11,19-20,22,25H,12-16H2,1H3/t19-,20+/m0/s1
InChIKeyJLMDSDKAMFOLIF-VQTJNVASSA-N
MW353.47 g/mol
LogP2.36
Rot. Bonds7

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

2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 11256722) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
PubChem CID11256722
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)CNc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H27N3O2/c1-23(21(26)14-22-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-24-13-12-19(25)15-24/h2-11,19-20,22,25H,12-16H2,1H3/t19-,20+/m0/s1
InChIKeyJLMDSDKAMFOLIF-VQTJNVASSA-N
XLogP2.36
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 11256722) is 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)CNc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is JLMDSDKAMFOLIF-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23(21(26)14-22-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-24-13-12-19(25)15-24/h2-11,19-20,22,25H,12-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 353.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 11256722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).