1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

C32H41Cl2N3O2 — CID 68922733

IUPAC1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc5ccccc45)CC3)noc12.Cl.Cl
InChIInChI=1S/C32H39N3O2.2ClH/c1-34(2)21-29-31(36-22-24-10-11-24)15-13-28-30(33-37-32(28)29)14-12-23-16-18-35(19-17-23)20-26-8-5-7-25-6-3-4-9-27(25)26;;/h3-9,13,15,23-24H,10-12,14,16-22H2,1-2H3;2*1H
InChIKeyMZKHTHBMKZWMKR-UHFFFAOYSA-N
MW570.61 g/mol
LogP7.52
Rot. Bonds10

About 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 68922733) has the molecular formula C32H41Cl2N3O2 and a molecular weight of 570.61 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
PubChem CID68922733
Molecular FormulaC32H41Cl2N3O2
Molecular Weight570.61 g/mol
Exact Mass569.26
IUPAC Name1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc5ccccc45)CC3)noc12.Cl.Cl
InChIInChI=1S/C32H39N3O2.2ClH/c1-34(2)21-29-31(36-22-24-10-11-24)15-13-28-30(33-37-32(28)29)14-12-23-16-18-35(19-17-23)20-26-8-5-7-25-6-3-4-9-27(25)26;;/h3-9,13,15,23-24H,10-12,14,16-22H2,1-2H3;2*1H
InChIKeyMZKHTHBMKZWMKR-UHFFFAOYSA-N
XLogP7.52
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 68922733) is 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc5ccccc45)CC3)noc12.Cl.Cl.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The InChIKey is MZKHTHBMKZWMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2.2ClH/c1-34(2)21-29-31(36-22-24-10-11-24)15-13-28-30(33-37-32(28)29)14-12-23-16-18-35(19-17-23)20-26-8-5-7-25-6-3-4-9-27(25)26;;/h3-9,13,15,23-24H,10-12,14,16-22H2,1-2H3;2*1H.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 570.61 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 68922733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).