4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride

C18H29ClN2 — CID 119931344

IUPAC4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride
SMILESCl.c1ccc(C2CCCN(CC3CCNCC3)CC2)cc1
InChIInChI=1S/C18H28N2.ClH/c1-2-5-17(6-3-1)18-7-4-13-20(14-10-18)15-16-8-11-19-12-9-16;/h1-3,5-6,16,18-19H,4,7-15H2;1H
InChIKeyKARYMIGRFWTWBE-UHFFFAOYSA-N
MW308.90 g/mol
LogP3.68
Rot. Bonds3

About 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride

4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride (PubChem CID 119931344) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride.

Molecular Properties

Compound Name4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride
PubChem CID119931344
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride
SMILESCl.c1ccc(C2CCCN(CC3CCNCC3)CC2)cc1
InChIInChI=1S/C18H28N2.ClH/c1-2-5-17(6-3-1)18-7-4-13-20(14-10-18)15-16-8-11-19-12-9-16;/h1-3,5-6,16,18-19H,4,7-15H2;1H
InChIKeyKARYMIGRFWTWBE-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride?
The IUPAC name of 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride (CID 119931344) is 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride.
What is the SMILES notation for 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride?
The canonical SMILES for 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride is Cl.c1ccc(C2CCCN(CC3CCNCC3)CC2)cc1.
What is the InChIKey of 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride?
The InChIKey is KARYMIGRFWTWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2.ClH/c1-2-5-17(6-3-1)18-7-4-13-20(14-10-18)15-16-8-11-19-12-9-16;/h1-3,5-6,16,18-19H,4,7-15H2;1H.
What are the key properties of 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride?
4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride has a molecular weight of 308.90 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride is sourced from PubChem (CID 119931344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).