3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine

C25H46N6O — CID 46937405

IUPAC3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine
SMILESc1cc(CN2CCCNCCNCCCNCC2)ccc1CNCCCN1CCOCC1
InChIInChI=1S/C25H46N6O/c1-8-26-12-13-27-10-2-16-31(17-14-28-9-1)23-25-6-4-24(5-7-25)22-29-11-3-15-30-18-20-32-21-19-30/h4-7,26-29H,1-3,8-23H2
InChIKeyCDCBPCKGYDENIG-UHFFFAOYSA-N
MW446.68 g/mol
LogP0.86
Rot. Bonds8

About 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine

3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine (PubChem CID 46937405) has the molecular formula C25H46N6O and a molecular weight of 446.68 g/mol. Its IUPAC name is 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine
PubChem CID46937405
Molecular FormulaC25H46N6O
Molecular Weight446.68 g/mol
Exact Mass446.37
IUPAC Name3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine
SMILESc1cc(CN2CCCNCCNCCCNCC2)ccc1CNCCCN1CCOCC1
InChIInChI=1S/C25H46N6O/c1-8-26-12-13-27-10-2-16-31(17-14-28-9-1)23-25-6-4-24(5-7-25)22-29-11-3-15-30-18-20-32-21-19-30/h4-7,26-29H,1-3,8-23H2
InChIKeyCDCBPCKGYDENIG-UHFFFAOYSA-N
XLogP0.86
TPSA63.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine (CID 46937405) is 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine is c1cc(CN2CCCNCCNCCCNCC2)ccc1CNCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine?
The InChIKey is CDCBPCKGYDENIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N6O/c1-8-26-12-13-27-10-2-16-31(17-14-28-9-1)23-25-6-4-24(5-7-25)22-29-11-3-15-30-18-20-32-21-19-30/h4-7,26-29H,1-3,8-23H2.
What are the key properties of 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine?
3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine has a molecular weight of 446.68 g/mol, XLogP of 0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 46937405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).