[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C20H23N3O2 — CID 110808553

IUPAC[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccc(C)c(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1
InChIInChI=1S/C20H23N3O2/c1-15-4-5-16(2)18(14-15)20(25)23-11-3-10-22(12-13-23)19(24)17-6-8-21-9-7-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyIDYDSTYSMCYYEG-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.69
Rot. Bonds2

About [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 110808553) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID110808553
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccc(C)c(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1
InChIInChI=1S/C20H23N3O2/c1-15-4-5-16(2)18(14-15)20(25)23-11-3-10-22(12-13-23)19(24)17-6-8-21-9-7-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyIDYDSTYSMCYYEG-UHFFFAOYSA-N
XLogP2.69
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991528
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808590
(2,5-dimethylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 136536266
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991537
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 110808553) is [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cc1ccc(C)c(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is IDYDSTYSMCYYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15-4-5-16(2)18(14-15)20(25)23-11-3-10-22(12-13-23)19(24)17-6-8-21-9-7-17/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 337.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110808553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).