1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane

C18H32N4 — CID 14869439

IUPAC1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESc1ccc(CCN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C18H32N4/c1-2-6-18(7-3-1)8-16-22-15-5-11-20-13-12-19-9-4-10-21-14-17-22/h1-3,6-7,19-21H,4-5,8-17H2
InChIKeyKSWGDSOCSBLXRE-UHFFFAOYSA-N
MW304.48 g/mol
LogP1.09
Rot. Bonds3

About 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane

1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 14869439) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID14869439
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESc1ccc(CCN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C18H32N4/c1-2-6-18(7-3-1)8-16-22-15-5-11-20-13-12-19-9-4-10-21-14-17-22/h1-3,6-7,19-21H,4-5,8-17H2
InChIKeyKSWGDSOCSBLXRE-UHFFFAOYSA-N
XLogP1.09
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane (CID 14869439) is 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane is c1ccc(CCN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is KSWGDSOCSBLXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c1-2-6-18(7-3-1)8-16-22-15-5-11-20-13-12-19-9-4-10-21-14-17-22/h1-3,6-7,19-21H,4-5,8-17H2.
What are the key properties of 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane?
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 304.48 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 14869439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).