(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone

C20H26N4O2 — CID 86938536

IUPAC(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(c3ccc(C)nn3)CC2)cc1C
InChIInChI=1S/C20H26N4O2/c1-4-26-18-8-7-17(14-15(18)2)20(25)24-11-5-10-23(12-13-24)19-9-6-16(3)21-22-19/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyWHFVHTBPBJNKIM-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.84
Rot. Bonds4

About (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone

(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 86938536) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID86938536
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(c3ccc(C)nn3)CC2)cc1C
InChIInChI=1S/C20H26N4O2/c1-4-26-18-8-7-17(14-15(18)2)20(25)24-11-5-10-23(12-13-24)19-9-6-16(3)21-22-19/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyWHFVHTBPBJNKIM-UHFFFAOYSA-N
XLogP2.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86938426
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
(4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
CID 86941349
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 56699157
3-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341352
[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 138382094
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803973
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86938543
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone (CID 86938536) is (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone is CCOc1ccc(C(=O)N2CCCN(c3ccc(C)nn3)CC2)cc1C.
What is the InChIKey of (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WHFVHTBPBJNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-26-18-8-7-17(14-15(18)2)20(25)24-11-5-10-23(12-13-24)19-9-6-16(3)21-22-19/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86938536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).