1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone

C21H25N3O2 — CID 138381357

IUPAC1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
SMILESCC(=O)c1ccnc(N2CCCN(C(=O)Cc3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-16-5-3-6-18(13-16)14-21(26)24-10-4-9-23(11-12-24)20-15-19(17(2)25)7-8-22-20/h3,5-8,13,15H,4,9-12,14H2,1-2H3
InChIKeyWEUHFPSXKINTES-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.87
Rot. Bonds4

About 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone

1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 138381357) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID138381357
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
SMILESCC(=O)c1ccnc(N2CCCN(C(=O)Cc3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-16-5-3-6-18(13-16)14-21(26)24-10-4-9-23(11-12-24)20-15-19(17(2)25)7-8-22-20/h3,5-8,13,15H,4,9-12,14H2,1-2H3
InChIKeyWEUHFPSXKINTES-UHFFFAOYSA-N
XLogP2.87
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 13298536
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337223
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
2-(3-methylphenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110818393
(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 133335211
3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798897
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797666
2-(3-methylphenyl)-1-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 41233272
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110665106

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone (CID 138381357) is 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone is CC(=O)c1ccnc(N2CCCN(C(=O)Cc3cccc(C)c3)CC2)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is WEUHFPSXKINTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-5-3-6-18(13-16)14-21(26)24-10-4-9-23(11-12-24)20-15-19(17(2)25)7-8-22-20/h3,5-8,13,15H,4,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone?
1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 351.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 138381357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).