1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane

C21H36N4O — CID 91792612

IUPAC1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
SMILESCCN1CCN(CCOc2ccccc2CN2CCCN(C)CC2)CC1
InChIInChI=1S/C21H36N4O/c1-3-23-13-15-24(16-14-23)17-18-26-21-8-5-4-7-20(21)19-25-10-6-9-22(2)11-12-25/h4-5,7-8H,3,6,9-19H2,1-2H3
InChIKeyURQTZZIGSYDHHM-UHFFFAOYSA-N
MW360.55 g/mol
LogP1.84
Rot. Bonds7

About 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane

1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane (PubChem CID 91792612) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
PubChem CID91792612
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
SMILESCCN1CCN(CCOc2ccccc2CN2CCCN(C)CC2)CC1
InChIInChI=1S/C21H36N4O/c1-3-23-13-15-24(16-14-23)17-18-26-21-8-5-4-7-20(21)19-25-10-6-9-22(2)11-12-25/h4-5,7-8H,3,6,9-19H2,1-2H3
InChIKeyURQTZZIGSYDHHM-UHFFFAOYSA-N
XLogP1.84
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane 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

1-[2-[2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]ethyl]-4-methylpiperazine
CID 77088646
(3S)-1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-amine
CID 99941836
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62438685
1-methyl-4-[3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propyl]piperazine
CID 170863761
1-methyl-4-[2-[2-[[(3R)-3-propan-2-ylpiperidin-1-yl]methyl]phenoxy]ethyl]piperazine
CID 99930492
1-[2-(2-benzylphenoxy)ethyl]-4-ethylpiperazine
CID 2960969
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62438868
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
1-[2-(2-propylphenoxy)ethyl]pyrrolidine
CID 173254301
(1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74241524
1-[2-(2-butoxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996491
[(2R)-1-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]piperidin-2-yl]methanamine
CID 99953156

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane (CID 91792612) is 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane is CCN1CCN(CCOc2ccccc2CN2CCCN(C)CC2)CC1.
What is the InChIKey of 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane?
The InChIKey is URQTZZIGSYDHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-3-23-13-15-24(16-14-23)17-18-26-21-8-5-4-7-20(21)19-25-10-6-9-22(2)11-12-25/h4-5,7-8H,3,6,9-19H2,1-2H3.
What are the key properties of 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane?
1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane has a molecular weight of 360.55 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 91792612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).