1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one

C32H39N3O2 — CID 10207055

IUPAC1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1N(CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)CCCN1Cc1ccc(O)cc1
InChIInChI=1S/C32H39N3O2/c36-30-15-13-26(14-16-30)25-35-22-8-21-34(32(35)37)20-7-19-33-23-17-29(18-24-33)31(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-16,29,31,36H,7-8,17-25H2
InChIKeyWKRCCHVIJBGJKJ-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.95
Rot. Bonds9

About 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one

1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one (PubChem CID 10207055) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one
PubChem CID10207055
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1N(CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)CCCN1Cc1ccc(O)cc1
InChIInChI=1S/C32H39N3O2/c36-30-15-13-26(14-16-30)25-35-22-8-21-34(32(35)37)20-7-19-33-23-17-29(18-24-33)31(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-16,29,31,36H,7-8,17-25H2
InChIKeyWKRCCHVIJBGJKJ-UHFFFAOYSA-N
XLogP5.95
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-benzhydrylpiperidin-1-yl)-1-phenylbutan-1-ol
CID 19937449
4-(4-benzhydrylpiperidin-1-yl)butan-1-amine
CID 21192630
2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 97303963
4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate
CID 139808124
N-[4-[(4-benzhydrylpiperidin-1-yl)methyl]phenyl]acetamide
CID 21424837
4-[2-[4-[chloro(phenyl)methyl]piperidin-1-yl]ethoxy]phenol;hydrochloride
CID 23294474
4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-ol
CID 110931575
1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol
CID 142959508
4-benzhydryl-1-butylpiperidin-2-one
CID 21135971
2-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 59104361
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
CID 20572775

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one (CID 10207055) is 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one is O=C1N(CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)CCCN1Cc1ccc(O)cc1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is WKRCCHVIJBGJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c36-30-15-13-26(14-16-30)25-35-22-8-21-34(32(35)37)20-7-19-33-23-17-29(18-24-33)31(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-16,29,31,36H,7-8,17-25H2.
What are the key properties of 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one?
1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 497.68 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 10207055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).