3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane

C18H30N2 — CID 64872208

IUPAC3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
SMILESCc1cccc(CN2CC(C(C)(C)C)NCCC2C)c1
InChIInChI=1S/C18H30N2/c1-14-7-6-8-16(11-14)12-20-13-17(18(3,4)5)19-10-9-15(20)2/h6-8,11,15,17,19H,9-10,12-13H2,1-5H3
InChIKeyQLSAUIYKKWIJFO-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.59
Rot. Bonds2

About 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane

3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane (PubChem CID 64872208) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
PubChem CID64872208
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
SMILESCc1cccc(CN2CC(C(C)(C)C)NCCC2C)c1
InChIInChI=1S/C18H30N2/c1-14-7-6-8-16(11-14)12-20-13-17(18(3,4)5)19-10-9-15(20)2/h6-8,11,15,17,19H,9-10,12-13H2,1-5H3
InChIKeyQLSAUIYKKWIJFO-UHFFFAOYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64870444
1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane
CID 104812657
3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
CID 107056275
10-methyl-11-[(3-methylphenyl)methyl]-7,11-diazaspiro[5.6]dodecane
CID 64870965
1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870253
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64871971
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
CID 103016752
3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870557
1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
CID 82924524

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane (CID 64872208) is 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane is Cc1cccc(CN2CC(C(C)(C)C)NCCC2C)c1.
What is the InChIKey of 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is QLSAUIYKKWIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-14-7-6-8-16(11-14)12-20-13-17(18(3,4)5)19-10-9-15(20)2/h6-8,11,15,17,19H,9-10,12-13H2,1-5H3.
What are the key properties of 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane?
3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64872208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).