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

C15H31N3 — CID 114087202

IUPAC2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane
SMILESCCC1CN(C)CCCN1CC1CCNC(C)C1
InChIInChI=1S/C15H31N3/c1-4-15-12-17(3)8-5-9-18(15)11-14-6-7-16-13(2)10-14/h13-16H,4-12H2,1-3H3
InChIKeyOWCCLAUWFXBTCE-UHFFFAOYSA-N
MW253.43 g/mol
LogP1.79
Rot. Bonds3

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

2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane (PubChem CID 114087202) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane
PubChem CID114087202
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane
SMILESCCC1CN(C)CCCN1CC1CCNC(C)C1
InChIInChI=1S/C15H31N3/c1-4-15-12-17(3)8-5-9-18(15)11-14-6-7-16-13(2)10-14/h13-16H,4-12H2,1-3H3
InChIKeyOWCCLAUWFXBTCE-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane (CID 114087202) is 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane is CCC1CN(C)CCCN1CC1CCNC(C)C1.
What is the InChIKey of 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane?
The InChIKey is OWCCLAUWFXBTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-4-15-12-17(3)8-5-9-18(15)11-14-6-7-16-13(2)10-14/h13-16H,4-12H2,1-3H3.
What are the key properties of 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane?
2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane has a molecular weight of 253.43 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 114087202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).