2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride

C20H27ClN2O — CID 142645475

IUPAC2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride
SMILESCl.NC(=O)C[C@]1(c2ccccc2)C=CC=CC1CCN1CCCC1
InChIInChI=1S/C20H26N2O.ClH/c21-19(23)16-20(17-8-2-1-3-9-17)12-5-4-10-18(20)11-15-22-13-6-7-14-22;/h1-5,8-10,12,18H,6-7,11,13-16H2,(H2,21,23);1H/t18?,20-;/m0./s1
InChIKeyCOEPOZKAAHBCTM-PTTASYIOSA-N
MW346.90 g/mol
LogP3.45
Rot. Bonds6

About 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride

2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride (PubChem CID 142645475) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride
PubChem CID142645475
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride
SMILESCl.NC(=O)C[C@]1(c2ccccc2)C=CC=CC1CCN1CCCC1
InChIInChI=1S/C20H26N2O.ClH/c21-19(23)16-20(17-8-2-1-3-9-17)12-5-4-10-18(20)11-15-22-13-6-7-14-22;/h1-5,8-10,12,18H,6-7,11,13-16H2,(H2,21,23);1H/t18?,20-;/m0./s1
InChIKeyCOEPOZKAAHBCTM-PTTASYIOSA-N
XLogP3.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride?
The IUPAC name of 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride (CID 142645475) is 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride?
The canonical SMILES for 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride is Cl.NC(=O)C[C@]1(c2ccccc2)C=CC=CC1CCN1CCCC1.
What is the InChIKey of 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride?
The InChIKey is COEPOZKAAHBCTM-PTTASYIOSA-N. The full InChI is InChI=1S/C20H26N2O.ClH/c21-19(23)16-20(17-8-2-1-3-9-17)12-5-4-10-18(20)11-15-22-13-6-7-14-22;/h1-5,8-10,12,18H,6-7,11,13-16H2,(H2,21,23);1H/t18?,20-;/m0./s1.
What are the key properties of 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride?
2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride has a molecular weight of 346.90 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 142645475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).