1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one

C18H28N4O2 — CID 91058737

IUPAC1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
SMILESCN1CCNC(=O)CC1.O=C1CCN(Cc2ccccc2)CCN1
InChIInChI=1S/C12H16N2O.C6H12N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11;1-8-4-2-6(9)7-3-5-8/h1-5H,6-10H2,(H,13,15);2-5H2,1H3,(H,7,9)
InChIKeyOTPFEZYMPGJYRH-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.45
Rot. Bonds2

About 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one

1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one (PubChem CID 91058737) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
PubChem CID91058737
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
SMILESCN1CCNC(=O)CC1.O=C1CCN(Cc2ccccc2)CCN1
InChIInChI=1S/C12H16N2O.C6H12N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11;1-8-4-2-6(9)7-3-5-8/h1-5H,6-10H2,(H,13,15);2-5H2,1H3,(H,7,9)
InChIKeyOTPFEZYMPGJYRH-UHFFFAOYSA-N
XLogP0.45
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

10-benzyl-1,4-dioxa-7,10,13-triazacyclopentadecane-6,14-dione
CID 10088312
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione
CID 10929024
1-methyl-1,4-diazepan-5-one;hydrochloride
CID 70700992
4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione
CID 11113478
1-(2-amino-2-phenylethyl)-1,4-diazepan-5-one
CID 63771217
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 55134887
1-benzylpiperidin-4-one;butane
CID 70571840
1-phenacyl-1,4-diazepan-5-one
CID 63004139
1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one
CID 126655465

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one (CID 91058737) is 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one is CN1CCNC(=O)CC1.O=C1CCN(Cc2ccccc2)CCN1.
What is the InChIKey of 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one?
The InChIKey is OTPFEZYMPGJYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C6H12N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11;1-8-4-2-6(9)7-3-5-8/h1-5H,6-10H2,(H,13,15);2-5H2,1H3,(H,7,9).
What are the key properties of 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one?
1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one has a molecular weight of 332.45 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 91058737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).