3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine

C14H21ClN2 — CID 91548272

IUPAC3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine
SMILESCC1CCN(C2=CCC(C)C(Cl)=C/N=C\2)CC1
InChIInChI=1S/C14H21ClN2/c1-11-5-7-17(8-6-11)13-4-3-12(2)14(15)10-16-9-13/h4,9-12H,3,5-8H2,1-2H3/b13-4?,14-10?,16-9-
InChIKeyYHTOHUCKXMSZFW-VPYKUGOSSA-N
MW252.79 g/mol
LogP3.79
Rot. Bonds1

About 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine

3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine (PubChem CID 91548272) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine.

Molecular Properties

Compound Name3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine
PubChem CID91548272
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine
SMILESCC1CCN(C2=CCC(C)C(Cl)=C/N=C\2)CC1
InChIInChI=1S/C14H21ClN2/c1-11-5-7-17(8-6-11)13-4-3-12(2)14(15)10-16-9-13/h4,9-12H,3,5-8H2,1-2H3/b13-4?,14-10?,16-9-
InChIKeyYHTOHUCKXMSZFW-VPYKUGOSSA-N
XLogP3.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine
CID 145325426
(E)-N-[(E)-hex-2-en-2-yl]-3-(4-methylpiperidin-1-yl)but-2-enimidoyl chloride
CID 167214343
(Z)-2-chloro-1-(1-methylpiperidin-4-yl)-N-[(Z)-prop-1-enyl]pent-2-en-1-imine
CID 169205138

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine?
The IUPAC name of 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine (CID 91548272) is 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine.
What is the SMILES notation for 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine?
The canonical SMILES for 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine is CC1CCN(C2=CCC(C)C(Cl)=C/N=C\2)CC1.
What is the InChIKey of 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine?
The InChIKey is YHTOHUCKXMSZFW-VPYKUGOSSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-11-5-7-17(8-6-11)13-4-3-12(2)14(15)10-16-9-13/h4,9-12H,3,5-8H2,1-2H3/b13-4?,14-10?,16-9-.
What are the key properties of 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine?
3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine has a molecular weight of 252.79 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine is sourced from PubChem (CID 91548272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).