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

C24H37N5O — CID 20610200

IUPAC1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCCOCCCNCC3)cc2)nc1
InChIInChI=1S/C24H37N5O/c1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2
InChIKeyCXNYCYFIOHHPHP-UHFFFAOYSA-N
MW411.59 g/mol
LogP2.16
Rot. Bonds6

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

1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 20610200) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID20610200
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCCOCCCNCC3)cc2)nc1
InChIInChI=1S/C24H37N5O/c1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2
InChIKeyCXNYCYFIOHHPHP-UHFFFAOYSA-N
XLogP2.16
TPSA61.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine (CID 20610200) is 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine is c1ccc(CNCc2ccc(CN3CCNCCCOCCCNCC3)cc2)nc1.
What is the InChIKey of 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is CXNYCYFIOHHPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2.
What are the key properties of 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 411.59 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 20610200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).