3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane

C18H30N2 — CID 107888724

IUPAC3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane
SMILESCCCC(C)N1CC(Cc2ccccc2)NCCC1C
InChIInChI=1S/C18H30N2/c1-4-8-15(2)20-14-18(19-12-11-16(20)3)13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,4,8,11-14H2,1-3H3
InChIKeyXOHXZZSNISXBJZ-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.47
Rot. Bonds5

About 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane

3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane (PubChem CID 107888724) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane
PubChem CID107888724
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane
SMILESCCCC(C)N1CC(Cc2ccccc2)NCCC1C
InChIInChI=1S/C18H30N2/c1-4-8-15(2)20-14-18(19-12-11-16(20)3)13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,4,8,11-14H2,1-3H3
InChIKeyXOHXZZSNISXBJZ-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane
CID 83149660
5-benzyl-1-(3,3-dimethylbutan-2-yl)-2-methylpiperazine
CID 104830183
3-benzyl-1-cyclopentyl-7-methyl-1,4-diazepane
CID 82936014
5-benzyl-2-methyl-1-pentan-3-ylpiperazine
CID 64954473
3-benzyl-1-hexan-2-ylpiperazine
CID 64954753
2-methyl-1-(4-phenylbutan-2-yl)piperazine
CID 64932306
3-cyclohexyl-7-methyl-1-pentan-2-yl-1,4-diazepane
CID 107888744
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
5-benzyl-1-(1-cyclopropylethyl)-2-ethylpiperazine
CID 64936340
3-benzyl-1-(2-methylpropyl)piperazine
CID 64833907
3-benzyl-1-(1-methoxypentan-2-yl)piperazine
CID 64954640
(2S,5S)-5-benzyl-1,2-dimethylpiperazine
CID 82396489

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane?
The IUPAC name of 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane (CID 107888724) is 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane.
What is the SMILES notation for 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane?
The canonical SMILES for 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane is CCCC(C)N1CC(Cc2ccccc2)NCCC1C.
What is the InChIKey of 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane?
The InChIKey is XOHXZZSNISXBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-8-15(2)20-14-18(19-12-11-16(20)3)13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,4,8,11-14H2,1-3H3.
What are the key properties of 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane?
3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane is sourced from PubChem (CID 107888724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).