1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one

C25H31BrClN3O — CID 23029089

IUPAC1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one
SMILESCN1C(=O)N(Cc2ccccc2)CCC1CN1CCC(Cc2cc(Cl)ccc2Br)CC1
InChIInChI=1S/C25H31BrClN3O/c1-28-23(11-14-30(25(28)31)17-20-5-3-2-4-6-20)18-29-12-9-19(10-13-29)15-21-16-22(27)7-8-24(21)26/h2-8,16,19,23H,9-15,17-18H2,1H3
InChIKeyVFFBLXZAZIUQKD-UHFFFAOYSA-N
MW504.90 g/mol
LogP5.68
Rot. Bonds6

About 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one

1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one (PubChem CID 23029089) has the molecular formula C25H31BrClN3O and a molecular weight of 504.90 g/mol. Its IUPAC name is 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one
PubChem CID23029089
Molecular FormulaC25H31BrClN3O
Molecular Weight504.90 g/mol
Exact Mass503.13
IUPAC Name1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one
SMILESCN1C(=O)N(Cc2ccccc2)CCC1CN1CCC(Cc2cc(Cl)ccc2Br)CC1
InChIInChI=1S/C25H31BrClN3O/c1-28-23(11-14-30(25(28)31)17-20-5-3-2-4-6-20)18-29-12-9-19(10-13-29)15-21-16-22(27)7-8-24(21)26/h2-8,16,19,23H,9-15,17-18H2,1H3
InChIKeyVFFBLXZAZIUQKD-UHFFFAOYSA-N
XLogP5.68
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23029094
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029323
4-[(2-bromo-5-chlorophenyl)methyl]-1-[2-(3-ethoxyphenyl)ethyl]piperidine
CID 22675311
1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one
CID 23030029
3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029979
1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]propan-1-one
CID 23029946
4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol
CID 23029491
5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
CID 23030131
3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 23029444
1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029890
3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 23029295
5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029285

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one?
The IUPAC name of 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one (CID 23029089) is 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one?
The canonical SMILES for 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one is CN1C(=O)N(Cc2ccccc2)CCC1CN1CCC(Cc2cc(Cl)ccc2Br)CC1.
What is the InChIKey of 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one?
The InChIKey is VFFBLXZAZIUQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O/c1-28-23(11-14-30(25(28)31)17-20-5-3-2-4-6-20)18-29-12-9-19(10-13-29)15-21-16-22(27)7-8-24(21)26/h2-8,16,19,23H,9-15,17-18H2,1H3.
What are the key properties of 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one?
1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one has a molecular weight of 504.90 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 23029089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).