2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine

C11H27N7 — CID 101181168

IUPAC2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine
SMILESNC(N)=NCCN1CCNCCNCCNCC1
InChIInChI=1S/C11H27N7/c12-11(13)17-7-10-18-8-5-15-3-1-14-2-4-16-6-9-18/h14-16H,1-10H2,(H4,12,13,17)
InChIKeyIKANVDHMORBWMW-UHFFFAOYSA-N
MW257.39 g/mol
LogP-2.66
Rot. Bonds3

About 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine

2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine (PubChem CID 101181168) has the molecular formula C11H27N7 and a molecular weight of 257.39 g/mol. Its IUPAC name is 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine
PubChem CID101181168
Molecular FormulaC11H27N7
Molecular Weight257.39 g/mol
Exact Mass257.23
IUPAC Name2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine
SMILESNC(N)=NCCN1CCNCCNCCNCC1
InChIInChI=1S/C11H27N7/c12-11(13)17-7-10-18-8-5-15-3-1-14-2-4-16-6-9-18/h14-16H,1-10H2,(H4,12,13,17)
InChIKeyIKANVDHMORBWMW-UHFFFAOYSA-N
XLogP-2.66
TPSA103.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.39
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,4,7,10-tetrazacyclododec-1-yl)ethanol
CID 12963738
methanamine;2-piperazin-1-ylethanol
CID 142253011
2-piperazin-1-ylethanol;dihydrochloride
CID 21254470
methane;2-piperazin-1-ylethanamine
CID 160655027
2-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol
CID 70808226
azane;2-piperazin-1-ylethanol
CID 23318747
2-[3-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 95441677
ethene;2-piperazin-1-ylethanol
CID 175244492
2-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanamine
CID 130322012
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
2-methylidene-4-piperazin-1-ylbutanamide
CID 67537547
3-(1,4-diazepan-1-yl)propanethioamide
CID 82162725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine (CID 101181168) is 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine is NC(N)=NCCN1CCNCCNCCNCC1.
What is the InChIKey of 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine?
The InChIKey is IKANVDHMORBWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N7/c12-11(13)17-7-10-18-8-5-15-3-1-14-2-4-16-6-9-18/h14-16H,1-10H2,(H4,12,13,17).
What are the key properties of 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine?
2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine has a molecular weight of 257.39 g/mol, XLogP of -2.66, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine is sourced from PubChem (CID 101181168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).