1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane

C21H34N2O — CID 52690010

IUPAC1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane
SMILESCc1cccc(OCCN2CCCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C21H34N2O/c1-19-7-5-10-21(17-19)24-16-15-22-11-6-12-23(14-13-22)18-20-8-3-2-4-9-20/h5,7,10,17,20H,2-4,6,8-9,11-16,18H2,1H3
InChIKeyYYOVLFGTWMSXLD-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.96
Rot. Bonds6

About 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane

1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane (PubChem CID 52690010) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane
PubChem CID52690010
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane
SMILESCc1cccc(OCCN2CCCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C21H34N2O/c1-19-7-5-10-21(17-19)24-16-15-22-11-6-12-23(14-13-22)18-20-8-3-2-4-9-20/h5,7,10,17,20H,2-4,6,8-9,11-16,18H2,1H3
InChIKeyYYOVLFGTWMSXLD-UHFFFAOYSA-N
XLogP3.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1-[2-(3-methylphenoxy)ethyl]piperidin-3-yl]ethanol
CID 94409239
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine
CID 56822381
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
1-[2-(3-methylphenoxy)ethyl]pyrrolidine-3-sulfonamide
CID 154739482
1-methyl-4-[2-(3-methylphenoxy)ethyl]piperidine
CID 58946190
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane?
The IUPAC name of 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane (CID 52690010) is 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane is Cc1cccc(OCCN2CCCN(CC3CCCCC3)CC2)c1.
What is the InChIKey of 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane?
The InChIKey is YYOVLFGTWMSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c1-19-7-5-10-21(17-19)24-16-15-22-11-6-12-23(14-13-22)18-20-8-3-2-4-9-20/h5,7,10,17,20H,2-4,6,8-9,11-16,18H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane?
1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane has a molecular weight of 330.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 52690010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).