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

C19H29NO2 — CID 110311452

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one
SMILESCc1ccc(C(C)(C)CCC(=O)N2CCCC(CO)C2)cc1
InChIInChI=1S/C19H29NO2/c1-15-6-8-17(9-7-15)19(2,3)11-10-18(22)20-12-4-5-16(13-20)14-21/h6-9,16,21H,4-5,10-14H2,1-3H3
InChIKeyTZITWFAVGKUIED-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.28
Rot. Bonds5

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

1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one (PubChem CID 110311452) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one
PubChem CID110311452
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one
SMILESCc1ccc(C(C)(C)CCC(=O)N2CCCC(CO)C2)cc1
InChIInChI=1S/C19H29NO2/c1-15-6-8-17(9-7-15)19(2,3)11-10-18(22)20-12-4-5-16(13-20)14-21/h6-9,16,21H,4-5,10-14H2,1-3H3
InChIKeyTZITWFAVGKUIED-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 43403363
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
1-[3-(hydroxymethyl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62212438
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888
1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 80660782
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63765937
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 93204224
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one (CID 110311452) is 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one is Cc1ccc(C(C)(C)CCC(=O)N2CCCC(CO)C2)cc1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one?
The InChIKey is TZITWFAVGKUIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-15-6-8-17(9-7-15)19(2,3)11-10-18(22)20-12-4-5-16(13-20)14-21/h6-9,16,21H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one?
1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one is sourced from PubChem (CID 110311452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).