1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride

C30H43ClN2O2 — CID 69141925

IUPAC1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride
SMILESCCN(C(C)Cc1cccc(Oc2ccccc2)c1)C(C(=O)C1CCCCC1)C1CCNCC1.Cl
InChIInChI=1S/C30H42N2O2.ClH/c1-3-32(29(25-17-19-31-20-18-25)30(33)26-12-6-4-7-13-26)23(2)21-24-11-10-16-28(22-24)34-27-14-8-5-9-15-27;/h5,8-11,14-16,22-23,25-26,29,31H,3-4,6-7,12-13,17-21H2,1-2H3;1H
InChIKeyIXWKALMAIMEOHW-UHFFFAOYSA-N
MW499.14 g/mol
LogP6.67
Rot. Bonds10

About 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride

1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride (PubChem CID 69141925) has the molecular formula C30H43ClN2O2 and a molecular weight of 499.14 g/mol. Its IUPAC name is 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride
PubChem CID69141925
Molecular FormulaC30H43ClN2O2
Molecular Weight499.14 g/mol
Exact Mass498.30
IUPAC Name1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride
SMILESCCN(C(C)Cc1cccc(Oc2ccccc2)c1)C(C(=O)C1CCCCC1)C1CCNCC1.Cl
InChIInChI=1S/C30H42N2O2.ClH/c1-3-32(29(25-17-19-31-20-18-25)30(33)26-12-6-4-7-13-26)23(2)21-24-11-10-16-28(22-24)34-27-14-8-5-9-15-27;/h5,8-11,14-16,22-23,25-26,29,31H,3-4,6-7,12-13,17-21H2,1-2H3;1H
InChIKeyIXWKALMAIMEOHW-UHFFFAOYSA-N
XLogP6.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.14
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride?
The IUPAC name of 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride (CID 69141925) is 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride.
What is the SMILES notation for 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride?
The canonical SMILES for 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride is CCN(C(C)Cc1cccc(Oc2ccccc2)c1)C(C(=O)C1CCCCC1)C1CCNCC1.Cl.
What is the InChIKey of 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride?
The InChIKey is IXWKALMAIMEOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2.ClH/c1-3-32(29(25-17-19-31-20-18-25)30(33)26-12-6-4-7-13-26)23(2)21-24-11-10-16-28(22-24)34-27-14-8-5-9-15-27;/h5,8-11,14-16,22-23,25-26,29,31H,3-4,6-7,12-13,17-21H2,1-2H3;1H.
What are the key properties of 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride?
1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride has a molecular weight of 499.14 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[ethyl-[1-(3-phenoxyphenyl)propan-2-yl]amino]-2-piperidin-4-ylethanone;hydrochloride is sourced from PubChem (CID 69141925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).