2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone

C21H27N3O3 — CID 70746036

IUPAC2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(c3ccnc(C)c3)CC2)c(OC)c1
InChIInChI=1S/C21H27N3O3/c1-16-13-18(7-8-22-16)23-9-4-10-24(12-11-23)21(25)14-17-5-6-19(26-2)15-20(17)27-3/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyQWDJCYZXQXZWFA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.69
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone

2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70746036) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70746036
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(c3ccnc(C)c3)CC2)c(OC)c1
InChIInChI=1S/C21H27N3O3/c1-16-13-18(7-8-22-16)23-9-4-10-24(12-11-23)21(25)14-17-5-6-19(26-2)15-20(17)27-3/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyQWDJCYZXQXZWFA-UHFFFAOYSA-N
XLogP2.69
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18104397
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119058491
2-(2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 51072972
2-(2,4-dimethoxyphenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 39959114
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 97149432
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 70736871

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone (CID 70746036) is 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCN(c3ccnc(C)c3)CC2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QWDJCYZXQXZWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-13-18(7-8-22-16)23-9-4-10-24(12-11-23)21(25)14-17-5-6-19(26-2)15-20(17)27-3/h5-8,13,15H,4,9-12,14H2,1-3H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70746036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).