3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride

C29H34ClNO2 — CID 56676453

IUPAC3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(C(C)C)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl
InChIInChI=1S/C29H33NO2.ClH/c1-21(2)24-14-15-28(32-3)25(18-24)19-30-17-16-27(31)26(20-30)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-15,18,21,26,29H,16-17,19-20H2,1-3H3;1H
InChIKeyIBHHPPCYHKUESB-UHFFFAOYSA-N
MW464.05 g/mol
LogP6.46
Rot. Bonds7

About 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride

3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride (PubChem CID 56676453) has the molecular formula C29H34ClNO2 and a molecular weight of 464.05 g/mol. Its IUPAC name is 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride
PubChem CID56676453
Molecular FormulaC29H34ClNO2
Molecular Weight464.05 g/mol
Exact Mass463.23
IUPAC Name3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(C(C)C)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl
InChIInChI=1S/C29H33NO2.ClH/c1-21(2)24-14-15-28(32-3)25(18-24)19-30-17-16-27(31)26(20-30)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-15,18,21,26,29H,16-17,19-20H2,1-3H3;1H
InChIKeyIBHHPPCYHKUESB-UHFFFAOYSA-N
XLogP6.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methoxy-3-(4-morpholinylmethyl)benzylidene]-3,4-dihydro-1(2H)-naphthalenone
CID 1219914
(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
3-[Bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
CID 56668400
3-Benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
CID 56678623
(2E)-2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 1219913
1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone
CID 8554793
1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 10393880
1-(4-Methoxy-3-piperidin-1-ylmethyl-phenyl)-ethanone
CID 2835938
(E)-1-(1-adamantyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 5729167
1-(1-Benzylpiperidin-4-yl)-3-(3-methoxynaphthalen-2-yl)propan-2-one
CID 10524285
3-(1-Benzylpiperidin-4-yl)-1-(3-methoxynaphthalen-2-yl)propan-1-one
CID 10691634
1-(2-Methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
CID 12741873

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride (CID 56676453) is 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride is COc1ccc(C(C)C)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl.
What is the InChIKey of 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride?
The InChIKey is IBHHPPCYHKUESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2.ClH/c1-21(2)24-14-15-28(32-3)25(18-24)19-30-17-16-27(31)26(20-30)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-15,18,21,26,29H,16-17,19-20H2,1-3H3;1H.
What are the key properties of 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride?
3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride has a molecular weight of 464.05 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56676453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).