3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane

C18H30N2 — CID 64948853

IUPAC3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
SMILESCCc1ccccc1CN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C18H30N2/c1-5-15-9-6-7-10-16(15)13-20-12-8-11-19-17(14-20)18(2,3)4/h6-7,9-10,17,19H,5,8,11-14H2,1-4H3
InChIKeyDUGGAGOLZBOARD-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.46
Rot. Bonds3

About 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane

3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane (PubChem CID 64948853) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
PubChem CID64948853
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
SMILESCCc1ccccc1CN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C18H30N2/c1-5-15-9-6-7-10-16(15)13-20-12-8-11-19-17(14-20)18(2,3)4/h6-7,9-10,17,19H,5,8,11-14H2,1-4H3
InChIKeyDUGGAGOLZBOARD-UHFFFAOYSA-N
XLogP3.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 64869919
3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64872293
3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 64870113
1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64869722
1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870115
3-tert-butyl-1-[(2,5-dimethylphenyl)methyl]piperazine
CID 64834227
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
CID 106733350
3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine
CID 106870295
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
CID 79220372
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870509
3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]piperazine
CID 106261625

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane (CID 64948853) is 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane is CCc1ccccc1CN1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane?
The InChIKey is DUGGAGOLZBOARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-5-15-9-6-7-10-16(15)13-20-12-8-11-19-17(14-20)18(2,3)4/h6-7,9-10,17,19H,5,8,11-14H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane?
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64948853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).