3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane

C19H30N2 — CID 64944097

IUPAC3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane
SMILESCc1cccc(N2CCCNC(C3CCCCC3)C2)c1C
InChIInChI=1S/C19H30N2/c1-15-8-6-11-19(16(15)2)21-13-7-12-20-18(14-21)17-9-4-3-5-10-17/h6,8,11,17-18,20H,3-5,7,9-10,12-14H2,1-2H3
InChIKeyZZZMKJVMJPDGKR-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.05
Rot. Bonds2

About 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane

3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane (PubChem CID 64944097) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane
PubChem CID64944097
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane
SMILESCc1cccc(N2CCCNC(C3CCCCC3)C2)c1C
InChIInChI=1S/C19H30N2/c1-15-8-6-11-19(16(15)2)21-13-7-12-20-18(14-21)17-9-4-3-5-10-17/h6,8,11,17-18,20H,3-5,7,9-10,12-14H2,1-2H3
InChIKeyZZZMKJVMJPDGKR-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-methylphenyl)-3-cyclohexylpiperazine
CID 107639855
3-cyclopropyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64943298
3-cyclohexyl-1-(2,3-difluorophenyl)piperazine
CID 64924730
3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane
CID 107646320
1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane
CID 107639977
1-(2-bromophenyl)-3-cyclohexylpiperazine
CID 64926277
3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
CID 64943616
3-cyclohexyl-1-(4-methyl-3-pyridinyl)piperazine
CID 64952009
1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 64943824
1-(2-bromo-5-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 107640057
3-cyclohexyl-1-(3,5-dimethylphenyl)piperazine
CID 64925415
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane?
The IUPAC name of 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane (CID 64944097) is 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane?
The canonical SMILES for 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane is Cc1cccc(N2CCCNC(C3CCCCC3)C2)c1C.
What is the InChIKey of 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane?
The InChIKey is ZZZMKJVMJPDGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-15-8-6-11-19(16(15)2)21-13-7-12-20-18(14-21)17-9-4-3-5-10-17/h6,8,11,17-18,20H,3-5,7,9-10,12-14H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane?
3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane has a molecular weight of 286.46 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane is sourced from PubChem (CID 64944097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).