1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile

C25H33N3O2 — CID 68917783

IUPAC1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile
SMILESCc1c(OCC2CC2)ccc2c(CCC3CCN(CC4(C#N)CCC4)CC3)noc12
InChIInChI=1S/C25H33N3O2/c1-18-23(29-15-20-3-4-20)8-6-21-22(27-30-24(18)21)7-5-19-9-13-28(14-10-19)17-25(16-26)11-2-12-25/h6,8,19-20H,2-5,7,9-15,17H2,1H3
InChIKeyFJUDGUODEGZDQS-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.26
Rot. Bonds8

About 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile

1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile (PubChem CID 68917783) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile
PubChem CID68917783
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile
SMILESCc1c(OCC2CC2)ccc2c(CCC3CCN(CC4(C#N)CCC4)CC3)noc12
InChIInChI=1S/C25H33N3O2/c1-18-23(29-15-20-3-4-20)8-6-21-22(27-30-24(18)21)7-5-19-9-13-28(14-10-19)17-25(16-26)11-2-12-25/h6,8,19-20H,2-5,7,9-15,17H2,1H3
InChIKeyFJUDGUODEGZDQS-UHFFFAOYSA-N
XLogP5.26
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile (CID 68917783) is 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile is Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4(C#N)CCC4)CC3)noc12.
What is the InChIKey of 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile?
The InChIKey is FJUDGUODEGZDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-18-23(29-15-20-3-4-20)8-6-21-22(27-30-24(18)21)7-5-19-9-13-28(14-10-19)17-25(16-26)11-2-12-25/h6,8,19-20H,2-5,7,9-15,17H2,1H3.
What are the key properties of 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile?
1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile has a molecular weight of 407.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 68917783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).