4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one

C15H22N2O2 — CID 115100594

IUPAC4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCNCC(C)(C)C2=O)cc1
InChIInChI=1S/C15H22N2O2/c1-15(2)11-16-8-9-17(14(15)18)10-12-4-6-13(19-3)7-5-12/h4-7,16H,8-11H2,1-3H3
InChIKeyXATGIAMXYRHAMG-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.65
Rot. Bonds3

About 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one

4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one (PubChem CID 115100594) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
PubChem CID115100594
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCNCC(C)(C)C2=O)cc1
InChIInChI=1S/C15H22N2O2/c1-15(2)11-16-8-9-17(14(15)18)10-12-4-6-13(19-3)7-5-12/h4-7,16H,8-11H2,1-3H3
InChIKeyXATGIAMXYRHAMG-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
CID 115100592
2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074122
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82296397
3-[(4-methoxyphenyl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 115067319
1-[(4-methoxyphenyl)methyl]-3,3-dipropylpyrrolidin-2-one
CID 142987888
[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxopyrrolidin-3-yl] carbamate
CID 175141193
6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 83699633
2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxomorpholin-2-yl]propanoic acid
CID 90319948
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecane-1,3-dione
CID 146160230
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one (CID 115100594) is 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one is COc1ccc(CN2CCNCC(C)(C)C2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one?
The InChIKey is XATGIAMXYRHAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)11-16-8-9-17(14(15)18)10-12-4-6-13(19-3)7-5-12/h4-7,16H,8-11H2,1-3H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one?
4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one has a molecular weight of 262.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 115100594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).