1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride

C17H28ClNO3 — CID 45262237

IUPAC1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride
SMILESCOc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O
InChIInChI=1S/C17H25NO2.ClH.H2O/c1-19-16-4-6-17(7-5-16)20-13-15-8-10-18(11-9-15)12-14-2-3-14;;/h4-7,14-15H,2-3,8-13H2,1H3;1H;1H2
InChIKeyWKNUYFSSTHKNLC-UHFFFAOYSA-N
MW329.87 g/mol
LogP2.79
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride

1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride (PubChem CID 45262237) has the molecular formula C17H28ClNO3 and a molecular weight of 329.87 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride
PubChem CID45262237
Molecular FormulaC17H28ClNO3
Molecular Weight329.87 g/mol
Exact Mass329.18
IUPAC Name1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride
SMILESCOc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O
InChIInChI=1S/C17H25NO2.ClH.H2O/c1-19-16-4-6-17(7-5-16)20-13-15-8-10-18(11-9-15)12-14-2-3-14;;/h4-7,14-15H,2-3,8-13H2,1H3;1H;1H2
InChIKeyWKNUYFSSTHKNLC-UHFFFAOYSA-N
XLogP2.79
TPSA53.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride (CID 45262237) is 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride is COc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride?
The InChIKey is WKNUYFSSTHKNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH.H2O/c1-19-16-4-6-17(7-5-16)20-13-15-8-10-18(11-9-15)12-14-2-3-14;;/h4-7,14-15H,2-3,8-13H2,1H3;1H;1H2.
What are the key properties of 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride?
1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride has a molecular weight of 329.87 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[(4-methoxyphenoxy)methyl]piperidine;hydrate;hydrochloride is sourced from PubChem (CID 45262237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).