2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride

C27H37ClN2O2 — CID 45262665

IUPAC2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride
SMILESCN(C(=O)C(c1ccccc1)C1CCCCC1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C27H36N2O2.ClH/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-3,5-8,11-14,23-26,30H,4,9-10,15-20H2,1H3;1H/t24-,25+,26?;/m0./s1
InChIKeyLAUDYDUXWWUXMM-WPODREQZSA-N
MW457.06 g/mol
LogP5.04
Rot. Bonds7

About 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride

2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride (PubChem CID 45262665) has the molecular formula C27H37ClN2O2 and a molecular weight of 457.06 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride
PubChem CID45262665
Molecular FormulaC27H37ClN2O2
Molecular Weight457.06 g/mol
Exact Mass456.25
IUPAC Name2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride
SMILESCN(C(=O)C(c1ccccc1)C1CCCCC1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C27H36N2O2.ClH/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-3,5-8,11-14,23-26,30H,4,9-10,15-20H2,1H3;1H/t24-,25+,26?;/m0./s1
InChIKeyLAUDYDUXWWUXMM-WPODREQZSA-N
XLogP5.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.06
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride?
The IUPAC name of 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride (CID 45262665) is 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride.
What is the SMILES notation for 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride?
The canonical SMILES for 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride is CN(C(=O)C(c1ccccc1)C1CCCCC1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.
What is the InChIKey of 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride?
The InChIKey is LAUDYDUXWWUXMM-WPODREQZSA-N. The full InChI is InChI=1S/C27H36N2O2.ClH/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-3,5-8,11-14,23-26,30H,4,9-10,15-20H2,1H3;1H/t24-,25+,26?;/m0./s1.
What are the key properties of 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride?
2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride has a molecular weight of 457.06 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 45262665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).