[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone

C14H21ClN4O — CID 104672461

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(CCCl)CC2)c(C)nn1
InChIInChI=1S/C14H21ClN4O/c1-11-10-13(12(2)17-16-11)14(20)19-6-3-5-18(7-4-15)8-9-19/h10H,3-9H2,1-2H3
InChIKeyWMADVXUNCFMNJW-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.48
Rot. Bonds3

About [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone (PubChem CID 104672461) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
PubChem CID104672461
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(CCCl)CC2)c(C)nn1
InChIInChI=1S/C14H21ClN4O/c1-11-10-13(12(2)17-16-11)14(20)19-6-3-5-18(7-4-15)8-9-19/h10H,3-9H2,1-2H3
InChIKeyWMADVXUNCFMNJW-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
CID 114823106
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104668901
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021796
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 63395254
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
CID 107974803
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 63393820
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 104672469
[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 106838983
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65152062

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone (CID 104672461) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2CCCN(CCCl)CC2)c(C)nn1.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone?
The InChIKey is WMADVXUNCFMNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-11-10-13(12(2)17-16-11)14(20)19-6-3-5-18(7-4-15)8-9-19/h10H,3-9H2,1-2H3.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone has a molecular weight of 296.80 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone is sourced from PubChem (CID 104672461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).