1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C26H40N4O3 — CID 58018463

IUPAC1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12
InChIInChI=1S/C26H40N4O3/c1-28(2)18-22-24(30-12-4-3-5-13-30)9-7-21-23(27-33-26(21)22)8-6-20-10-14-29(15-11-20)19-25-31-16-17-32-25/h7,9,20,25H,3-6,8,10-19H2,1-2H3
InChIKeyGZVCCAHEWSOMOJ-UHFFFAOYSA-N
MW456.63 g/mol
LogP3.90
Rot. Bonds8

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

1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018463) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018463
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC Name1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12
InChIInChI=1S/C26H40N4O3/c1-28(2)18-22-24(30-12-4-3-5-13-30)9-7-21-23(27-33-26(21)22)8-6-20-10-14-29(15-11-20)19-25-31-16-17-32-25/h7,9,20,25H,3-6,8,10-19H2,1-2H3
InChIKeyGZVCCAHEWSOMOJ-UHFFFAOYSA-N
XLogP3.90
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018463) is 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.
What is the InChIKey of 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is GZVCCAHEWSOMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-28(2)18-22-24(30-12-4-3-5-13-30)9-7-21-23(27-33-26(21)22)8-6-20-10-14-29(15-11-20)19-25-31-16-17-32-25/h7,9,20,25H,3-6,8,10-19H2,1-2H3.
What are the key properties of 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 456.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).