3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane

C18H30N2 — CID 64871985

IUPAC3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
SMILESCc1cc(C)c(CN2CC(C)(C)NCCC2C)c(C)c1
InChIInChI=1S/C18H30N2/c1-13-9-14(2)17(15(3)10-13)11-20-12-18(5,6)19-8-7-16(20)4/h9-10,16,19H,7-8,11-12H2,1-6H3
InChIKeyBZTSCDJKVRZRIC-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.57
Rot. Bonds2

About 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane

3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane (PubChem CID 64871985) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
PubChem CID64871985
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
SMILESCc1cc(C)c(CN2CC(C)(C)NCCC2C)c(C)c1
InChIInChI=1S/C18H30N2/c1-13-9-14(2)17(15(3)10-13)11-20-12-18(5,6)19-8-7-16(20)4/h9-10,16,19H,7-8,11-12H2,1-6H3
InChIKeyBZTSCDJKVRZRIC-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869807
3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 112651542
3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64869207
3,3,7-trimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64870204
1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane
CID 107310541
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
CID 64870396
1-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,7-trimethyl-1,4-diazepane
CID 64870597
10-methyl-11-[(3-methylphenyl)methyl]-7,11-diazaspiro[5.6]dodecane
CID 64870965
1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871447
1-(2-methoxyethyl)-3,3,7-trimethyl-1,4-diazepane
CID 64869408
3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane
CID 64870989
2,2-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]piperidin-4-amine
CID 115145488

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane (CID 64871985) is 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane is Cc1cc(C)c(CN2CC(C)(C)NCCC2C)c(C)c1.
What is the InChIKey of 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane?
The InChIKey is BZTSCDJKVRZRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-13-9-14(2)17(15(3)10-13)11-20-12-18(5,6)19-8-7-16(20)4/h9-10,16,19H,7-8,11-12H2,1-6H3.
What are the key properties of 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane?
3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64871985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).