4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride

C18H31ClN2O2 — CID 45262191

IUPAC4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride
SMILESCCNc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O
InChIInChI=1S/C18H28N2O.ClH.H2O/c1-2-19-17-5-7-18(8-6-17)21-14-16-9-11-20(12-10-16)13-15-3-4-15;;/h5-8,15-16,19H,2-4,9-14H2,1H3;1H;1H2
InChIKeyOWBWCVASCAZOMQ-UHFFFAOYSA-N
MW342.91 g/mol
LogP3.22
Rot. Bonds7

About 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride

4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride (PubChem CID 45262191) has the molecular formula C18H31ClN2O2 and a molecular weight of 342.91 g/mol. Its IUPAC name is 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride
PubChem CID45262191
Molecular FormulaC18H31ClN2O2
Molecular Weight342.91 g/mol
Exact Mass342.21
IUPAC Name4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride
SMILESCCNc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O
InChIInChI=1S/C18H28N2O.ClH.H2O/c1-2-19-17-5-7-18(8-6-17)21-14-16-9-11-20(12-10-16)13-15-3-4-15;;/h5-8,15-16,19H,2-4,9-14H2,1H3;1H;1H2
InChIKeyOWBWCVASCAZOMQ-UHFFFAOYSA-N
XLogP3.22
TPSA56.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride?
The IUPAC name of 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride (CID 45262191) is 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride.
What is the SMILES notation for 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride?
The canonical SMILES for 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride is CCNc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O.
What is the InChIKey of 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride?
The InChIKey is OWBWCVASCAZOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.ClH.H2O/c1-2-19-17-5-7-18(8-6-17)21-14-16-9-11-20(12-10-16)13-15-3-4-15;;/h5-8,15-16,19H,2-4,9-14H2,1H3;1H;1H2.
What are the key properties of 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride?
4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride has a molecular weight of 342.91 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N-ethylaniline;hydrate;hydrochloride is sourced from PubChem (CID 45262191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).