1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine

C25H38N4O — CID 20610199

IUPAC1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CNCc2ccc(CC3CCNCCCOCCCNCC3)cc2)nc1
InChIInChI=1S/C25H38N4O/c1-2-14-29-25(5-1)21-28-20-24-8-6-22(7-9-24)19-23-10-15-26-12-3-17-30-18-4-13-27-16-11-23/h1-2,5-9,14,23,26-28H,3-4,10-13,15-21H2
InChIKeyOKPMBZSVSJMDIV-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.30
Rot. Bonds6

About 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine

1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 20610199) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID20610199
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CNCc2ccc(CC3CCNCCCOCCCNCC3)cc2)nc1
InChIInChI=1S/C25H38N4O/c1-2-14-29-25(5-1)21-28-20-24-8-6-22(7-9-24)19-23-10-15-26-12-3-17-30-18-4-13-27-16-11-23/h1-2,5-9,14,23,26-28H,3-4,10-13,15-21H2
InChIKeyOKPMBZSVSJMDIV-UHFFFAOYSA-N
XLogP3.30
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine (CID 20610199) is 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine is c1ccc(CNCc2ccc(CC3CCNCCCOCCCNCC3)cc2)nc1.
What is the InChIKey of 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is OKPMBZSVSJMDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O/c1-2-14-29-25(5-1)21-28-20-24-8-6-22(7-9-24)19-23-10-15-26-12-3-17-30-18-4-13-27-16-11-23/h1-2,5-9,14,23,26-28H,3-4,10-13,15-21H2.
What are the key properties of 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 410.61 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 20610199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).