3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane

C16H33N3 — CID 114516842

IUPAC3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
SMILESCCC1(C)CN(CCC2CCN(C)CC2)CCCN1
InChIInChI=1S/C16H33N3/c1-4-16(2)14-19(10-5-9-17-16)13-8-15-6-11-18(3)12-7-15/h15,17H,4-14H2,1-3H3
InChIKeyGOQVWNCKCRSUSC-UHFFFAOYSA-N
MW267.46 g/mol
LogP2.18
Rot. Bonds4

About 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane

3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane (PubChem CID 114516842) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
PubChem CID114516842
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
SMILESCCC1(C)CN(CCC2CCN(C)CC2)CCCN1
InChIInChI=1S/C16H33N3/c1-4-16(2)14-19(10-5-9-17-16)13-8-15-6-11-18(3)12-7-15/h15,17H,4-14H2,1-3H3
InChIKeyGOQVWNCKCRSUSC-UHFFFAOYSA-N
XLogP2.18
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane (CID 114516842) is 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane is CCC1(C)CN(CCC2CCN(C)CC2)CCCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane?
The InChIKey is GOQVWNCKCRSUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-4-16(2)14-19(10-5-9-17-16)13-8-15-6-11-18(3)12-7-15/h15,17H,4-14H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane?
3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane has a molecular weight of 267.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 114516842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).