3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one

C26H33ClN2O3 — CID 23029985

IUPAC3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
SMILESCCOc1ccc(Cl)c(CC2CCN(CC3COC(=O)N(Cc4ccccc4)C3)CC2)c1
InChIInChI=1S/C26H33ClN2O3/c1-2-31-24-8-9-25(27)23(15-24)14-20-10-12-28(13-11-20)16-22-18-29(26(30)32-19-22)17-21-6-4-3-5-7-21/h3-9,15,20,22H,2,10-14,16-19H2,1H3
InChIKeyCILNSKJKIWUGFD-UHFFFAOYSA-N
MW457.01 g/mol
LogP5.26
Rot. Bonds8

About 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one

3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one (PubChem CID 23029985) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
PubChem CID23029985
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
SMILESCCOc1ccc(Cl)c(CC2CCN(CC3COC(=O)N(Cc4ccccc4)C3)CC2)c1
InChIInChI=1S/C26H33ClN2O3/c1-2-31-24-8-9-25(27)23(15-24)14-20-10-12-28(13-11-20)16-22-18-29(26(30)32-19-22)17-21-6-4-3-5-7-21/h3-9,15,20,22H,2,10-14,16-19H2,1H3
InChIKeyCILNSKJKIWUGFD-UHFFFAOYSA-N
XLogP5.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029979
5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one
CID 23028922
3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
CID 23028998
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-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 23029374
1-benzyl-4-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23029094
5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029285
5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029784
(5S)-3-benzyl-5-methyl-1,3-oxazinan-2-one
CID 122420073
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
CID 23029393
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029323
2-[(1-benzylpiperidin-4-yl)methyl]-6-ethoxy-1,2-dihydropyrrolo[1,2-a]indol-3-one
CID 15291851

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one (CID 23029985) is 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one is CCOc1ccc(Cl)c(CC2CCN(CC3COC(=O)N(Cc4ccccc4)C3)CC2)c1.
What is the InChIKey of 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The InChIKey is CILNSKJKIWUGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-2-31-24-8-9-25(27)23(15-24)14-20-10-12-28(13-11-20)16-22-18-29(26(30)32-19-22)17-21-6-4-3-5-7-21/h3-9,15,20,22H,2,10-14,16-19H2,1H3.
What are the key properties of 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one has a molecular weight of 457.01 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 23029985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).