1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one

C13H18N2O3 — CID 82297454

IUPAC1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one
SMILESCOc1ccc(N2CCCNCC2=O)cc1OC
InChIInChI=1S/C13H18N2O3/c1-17-11-5-4-10(8-12(11)18-2)15-7-3-6-14-9-13(15)16/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyVMVWEKMGSVBCSD-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.03
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one

1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one (PubChem CID 82297454) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one
PubChem CID82297454
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one
SMILESCOc1ccc(N2CCCNCC2=O)cc1OC
InChIInChI=1S/C13H18N2O3/c1-17-11-5-4-10(8-12(11)18-2)15-7-3-6-14-9-13(15)16/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyVMVWEKMGSVBCSD-UHFFFAOYSA-N
XLogP1.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-1,4-diazocan-2-one
CID 117016195
1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one
CID 117016190
1-phenyl-1,4-diazepan-2-one
CID 69457460
1-(4-methoxyphenyl)piperazin-2-one
CID 15400020
4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one
CID 117015374
1-(4-chloro-3-methoxyphenyl)-1,3-diazinan-2-one
CID 107623725
1-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170069
1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one
CID 134405874
1-(4-propan-2-yloxyphenyl)-1,4-diazocan-2-one
CID 117016200
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 142754617
1-(2-methoxy-5-methylphenyl)-1,5-diazocan-2-one
CID 117014442

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one (CID 82297454) is 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one is COc1ccc(N2CCCNCC2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one?
The InChIKey is VMVWEKMGSVBCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-11-5-4-10(8-12(11)18-2)15-7-3-6-14-9-13(15)16/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one?
1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one is sourced from PubChem (CID 82297454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).