3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane

C19H32N2 — CID 83149660

IUPAC3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane
SMILESCC(C)CCCN1CC(Cc2ccccc2)NCCC1C
InChIInChI=1S/C19H32N2/c1-16(2)8-7-13-21-15-19(20-12-11-17(21)3)14-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3
InChIKeyLJNWREKWLASTDD-UHFFFAOYSA-N
MW288.48 g/mol
LogP3.72
Rot. Bonds6

About 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane

3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane (PubChem CID 83149660) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane
PubChem CID83149660
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane
SMILESCC(C)CCCN1CC(Cc2ccccc2)NCCC1C
InChIInChI=1S/C19H32N2/c1-16(2)8-7-13-21-15-19(20-12-11-17(21)3)14-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3
InChIKeyLJNWREKWLASTDD-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-benzyl-2-methyl-1-(4-methylpentyl)piperazine
CID 64937615
3-benzyl-7-methyl-1-pentan-2-yl-1,4-diazepane
CID 107888724
5-benzyl-1-(2-fluoroethyl)-2-methylpiperazine
CID 80698298
7-methyl-1-(2-phenylethyl)-3-propan-2-yl-1,4-diazepane
CID 64870549
3-benzyl-1-cyclopentyl-7-methyl-1,4-diazepane
CID 82936014
3-(5-benzyl-2-methylpiperazin-1-yl)-N,N-dimethylpropan-1-amine
CID 64936533
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
3-benzyl-1-(2-methylpropyl)piperazine
CID 64833907
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
3-cyclohexyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane
CID 83168863
(2S,5S)-5-benzyl-1,2-dimethylpiperazine
CID 82396489
3-benzyl-1-(2-phenylethyl)piperazine
CID 64832904

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane?
The IUPAC name of 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane (CID 83149660) is 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane is CC(C)CCCN1CC(Cc2ccccc2)NCCC1C.
What is the InChIKey of 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane?
The InChIKey is LJNWREKWLASTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-16(2)8-7-13-21-15-19(20-12-11-17(21)3)14-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3.
What are the key properties of 3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane?
3-benzyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane has a molecular weight of 288.48 g/mol, XLogP of 3.72, 6 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-(4-methylpentyl)-1,4-diazepane is sourced from PubChem (CID 83149660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).