N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide

C15H21ClN2O2 — CID 67114469

IUPACN-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NCC1CNCCOC1c1ccc(Cl)c(C)c1
InChIInChI=1S/C15H21ClN2O2/c1-10-7-12(3-4-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyQICLPXGAKJXOIN-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.06
Rot. Bonds3

About N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide

N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide (PubChem CID 67114469) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
PubChem CID67114469
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NCC1CNCCOC1c1ccc(Cl)c(C)c1
InChIInChI=1S/C15H21ClN2O2/c1-10-7-12(3-4-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyQICLPXGAKJXOIN-UHFFFAOYSA-N
XLogP2.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride
CID 90120413
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 137159225

Frequently Asked Questions

What is the IUPAC name of N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The IUPAC name of N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide (CID 67114469) is N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The canonical SMILES for N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide is CC(=O)NCC1CNCCOC1c1ccc(Cl)c(C)c1.
What is the InChIKey of N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The InChIKey is QICLPXGAKJXOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-7-12(3-4-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide has a molecular weight of 296.80 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide is sourced from PubChem (CID 67114469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).