3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane

C19H32N2 — CID 65043688

IUPAC3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane
SMILESCCC(CC)(CC)N1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C19H32N2/c1-4-19(5-2,6-3)21-14-10-13-20-18(16-21)15-17-11-8-7-9-12-17/h7-9,11-12,18,20H,4-6,10,13-16H2,1-3H3
InChIKeyNJXAEWCDQZJBDM-UHFFFAOYSA-N
MW288.48 g/mol
LogP3.86
Rot. Bonds6

About 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane

3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane (PubChem CID 65043688) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane
PubChem CID65043688
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane
SMILESCCC(CC)(CC)N1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C19H32N2/c1-4-19(5-2,6-3)21-14-10-13-20-18(16-21)15-17-11-8-7-9-12-17/h7-9,11-12,18,20H,4-6,10,13-16H2,1-3H3
InChIKeyNJXAEWCDQZJBDM-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane?
The IUPAC name of 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane (CID 65043688) is 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane is CCC(CC)(CC)N1CCCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane?
The InChIKey is NJXAEWCDQZJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-4-19(5-2,6-3)21-14-10-13-20-18(16-21)15-17-11-8-7-9-12-17/h7-9,11-12,18,20H,4-6,10,13-16H2,1-3H3.
What are the key properties of 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane?
3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane has a molecular weight of 288.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane is sourced from PubChem (CID 65043688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).