1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone

C14H20N2O2 — CID 110833035

IUPAC1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C)ccc1C(=O)N1CCCNCC1
InChIInChI=1S/C14H20N2O2/c1-11-4-5-12(13(10-11)18-2)14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyUAJVFQRUNRGDSZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.44
Rot. Bonds2

About 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone

1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone (PubChem CID 110833035) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
PubChem CID110833035
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C)ccc1C(=O)N1CCCNCC1
InChIInChI=1S/C14H20N2O2/c1-11-4-5-12(13(10-11)18-2)14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyUAJVFQRUNRGDSZ-UHFFFAOYSA-N
XLogP1.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
CID 95482231
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
(4-methoxy-2,5-dimethylphenyl)-piperazin-1-ylmethanone
CID 82131195
1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
CID 46996879
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
1,4-diazepan-1-yl-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119417023
(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone
CID 177216779
(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426724

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone (CID 110833035) is 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone is COc1cc(C)ccc1C(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone?
The InChIKey is UAJVFQRUNRGDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-4-5-12(13(10-11)18-2)14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone?
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone is sourced from PubChem (CID 110833035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).