N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine

C23H30N4O2 — CID 58018628

IUPACN,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine
SMILESCN(C)Cc1c(OCc2cccnc2)ccc2c(CCC3CCNCC3)noc12
InChIInChI=1S/C23H30N4O2/c1-27(2)15-20-22(28-16-18-4-3-11-25-14-18)8-6-19-21(26-29-23(19)20)7-5-17-9-12-24-13-10-17/h3-4,6,8,11,14,17,24H,5,7,9-10,12-13,15-16H2,1-2H3
InChIKeyKIGIBWKDXQQRON-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.80
Rot. Bonds8

About N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine

N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine (PubChem CID 58018628) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine
PubChem CID58018628
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine
SMILESCN(C)Cc1c(OCc2cccnc2)ccc2c(CCC3CCNCC3)noc12
InChIInChI=1S/C23H30N4O2/c1-27(2)15-20-22(28-16-18-4-3-11-25-14-18)8-6-19-21(26-29-23(19)20)7-5-17-9-12-24-13-10-17/h3-4,6,8,11,14,17,24H,5,7,9-10,12-13,15-16H2,1-2H3
InChIKeyKIGIBWKDXQQRON-UHFFFAOYSA-N
XLogP3.80
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine (CID 58018628) is N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine is CN(C)Cc1c(OCc2cccnc2)ccc2c(CCC3CCNCC3)noc12.
What is the InChIKey of N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine?
The InChIKey is KIGIBWKDXQQRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-27(2)15-20-22(28-16-18-4-3-11-25-14-18)8-6-19-21(26-29-23(19)20)7-5-17-9-12-24-13-10-17/h3-4,6,8,11,14,17,24H,5,7,9-10,12-13,15-16H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine?
N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine has a molecular weight of 394.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine is sourced from PubChem (CID 58018628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).