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

C21H26ClN3O2 — CID 67854423

IUPAC2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(Cl)cc1)C(CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C21H26ClN3O2/c1-24(21(27)13-23-18-9-7-17(22)8-10-18)20(16-5-3-2-4-6-16)15-25-12-11-19(26)14-25/h2-10,19-20,23,26H,11-15H2,1H3
InChIKeyIMHFWWVKJBQHCM-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.02
Rot. Bonds7

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

2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (PubChem CID 67854423) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
PubChem CID67854423
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(Cl)cc1)C(CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C21H26ClN3O2/c1-24(21(27)13-23-18-9-7-17(22)8-10-18)20(16-5-3-2-4-6-16)15-25-12-11-19(26)14-25/h2-10,19-20,23,26H,11-15H2,1H3
InChIKeyIMHFWWVKJBQHCM-UHFFFAOYSA-N
XLogP3.02
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (CID 67854423) is 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is CN(C(=O)CNc1ccc(Cl)cc1)C(CN1CCC(O)C1)c1ccccc1.
What is the InChIKey of 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The InChIKey is IMHFWWVKJBQHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-24(21(27)13-23-18-9-7-17(22)8-10-18)20(16-5-3-2-4-6-16)15-25-12-11-19(26)14-25/h2-10,19-20,23,26H,11-15H2,1H3.
What are the key properties of 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide has a molecular weight of 387.91 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 67854423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).