1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane

C16H29N5 — CID 71676639

IUPAC1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESc1cc(CN2CCCNCCNCCCNCC2)ccn1
InChIInChI=1S/C16H29N5/c1-5-17-10-11-18-7-2-13-21(14-12-19-6-1)15-16-3-8-20-9-4-16/h3-4,8-9,17-19H,1-2,5-7,10-15H2
InChIKeyCNGAEEPDZUVJOG-UHFFFAOYSA-N
MW291.44 g/mol
LogP0.45
Rot. Bonds2

About 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane

1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 71676639) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID71676639
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESc1cc(CN2CCCNCCNCCCNCC2)ccn1
InChIInChI=1S/C16H29N5/c1-5-17-10-11-18-7-2-13-21(14-12-19-6-1)15-16-3-8-20-9-4-16/h3-4,8-9,17-19H,1-2,5-7,10-15H2
InChIKeyCNGAEEPDZUVJOG-UHFFFAOYSA-N
XLogP0.45
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
CID 61058216
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
1-(5-pyridin-4-ylpentyl)-1,4-diazepane
CID 18958792
7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 57281741
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane (CID 71676639) is 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane is c1cc(CN2CCCNCCNCCCNCC2)ccn1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is CNGAEEPDZUVJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-5-17-10-11-18-7-2-13-21(14-12-19-6-1)15-16-3-8-20-9-4-16/h3-4,8-9,17-19H,1-2,5-7,10-15H2.
What are the key properties of 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane?
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 291.44 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 71676639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).