2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H23N3O3 — CID 110798910

IUPAC2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C20H23N3O3/c1-16-5-2-3-6-18(16)26-15-19(24)22-11-4-12-23(14-13-22)20(25)17-7-9-21-10-8-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyVZKNRVKQCKYSMQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.14
Rot. Bonds4

About 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110798910) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110798910
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C20H23N3O3/c1-16-5-2-3-6-18(16)26-15-19(24)22-11-4-12-23(14-13-22)20(25)17-7-9-21-10-8-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyVZKNRVKQCKYSMQ-UHFFFAOYSA-N
XLogP2.14
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809800
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366126
2-(2-chlorophenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110366185
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809804
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110798910) is 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone is Cc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VZKNRVKQCKYSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-16-5-2-3-6-18(16)26-15-19(24)22-11-4-12-23(14-13-22)20(25)17-7-9-21-10-8-17/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 353.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110798910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).