1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone

C15H22N2O3 — CID 95482231

IUPAC1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCNCC2)c(OC)cc1C
InChIInChI=1S/C15H22N2O3/c1-11-9-14(20-3)12(10-13(11)19-2)15(18)17-7-4-5-16-6-8-17/h9-10,16H,4-8H2,1-3H3
InChIKeyUJZFUPSYINFFJO-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.45
Rot. Bonds3

About 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone

1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone (PubChem CID 95482231) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
PubChem CID95482231
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCNCC2)c(OC)cc1C
InChIInChI=1S/C15H22N2O3/c1-11-9-14(20-3)12(10-13(11)19-2)15(18)17-7-4-5-16-6-8-17/h9-10,16H,4-8H2,1-3H3
InChIKeyUJZFUPSYINFFJO-UHFFFAOYSA-N
XLogP1.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxy-2,5-dimethylphenyl)-piperazin-1-ylmethanone
CID 82131195
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone
CID 177216779
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
[4-(2,5-dimethoxy-4-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802050
1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
CID 119414366
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide
CID 119417744
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone (CID 95482231) is 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone is COc1cc(C(=O)N2CCCNCC2)c(OC)cc1C.
What is the InChIKey of 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone?
The InChIKey is UJZFUPSYINFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-9-14(20-3)12(10-13(11)19-2)15(18)17-7-4-5-16-6-8-17/h9-10,16H,4-8H2,1-3H3.
What are the key properties of 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone?
1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone has a molecular weight of 278.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone is sourced from PubChem (CID 95482231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).