1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one

C24H31NO2 — CID 45208804

IUPAC1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCc1ccccc1CC1(CO)CCCN(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C24H31NO2/c1-20-9-5-6-13-22(20)17-24(19-26)15-8-16-25(18-24)23(27)14-7-12-21-10-3-2-4-11-21/h2-6,9-11,13,26H,7-8,12,14-19H2,1H3
InChIKeyHZSXSQNLHUDSPW-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.16
Rot. Bonds7

About 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one

1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 45208804) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID45208804
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCc1ccccc1CC1(CO)CCCN(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C24H31NO2/c1-20-9-5-6-13-22(20)17-24(19-26)15-8-16-25(18-24)23(27)14-7-12-21-10-3-2-4-11-21/h2-6,9-11,13,26H,7-8,12,14-19H2,1H3
InChIKeyHZSXSQNLHUDSPW-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione
CID 45176565
(4-fluorophenyl)-[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
CID 25278388
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 45201155
[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 24793137
1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 99787961
1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 45171451
1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
CID 95726741
(3R)-3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97126186
3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 72876430
4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022016
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
[3-[(2-methylphenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methanol
CID 45249436

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one (CID 45208804) is 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one is Cc1ccccc1CC1(CO)CCCN(C(=O)CCCc2ccccc2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is HZSXSQNLHUDSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-20-9-5-6-13-22(20)17-24(19-26)15-8-16-25(18-24)23(27)14-7-12-21-10-3-2-4-11-21/h2-6,9-11,13,26H,7-8,12,14-19H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one?
1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 365.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 45208804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).