2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine

C20H37N7O — CID 136962319

IUPAC2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine
SMILESC#CCN/C(N)=N/CCCCCCN1CCCCCCCC/N=C(/N)NC1=O
InChIInChI=1S/C20H37N7O/c1-2-13-23-18(21)24-14-10-6-8-12-17-27-16-11-7-4-3-5-9-15-25-19(22)26-20(27)28/h1H,3-17H2,(H3,21,23,24)(H3,22,25,26,28)
InChIKeyMEWLYRCWBOTUEL-UHFFFAOYSA-N
MW391.56 g/mol
LogP1.76
Rot. Bonds8

About 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine

2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine (PubChem CID 136962319) has the molecular formula C20H37N7O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine
PubChem CID136962319
Molecular FormulaC20H37N7O
Molecular Weight391.56 g/mol
Exact Mass391.31
IUPAC Name2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine
SMILESC#CCN/C(N)=N/CCCCCCN1CCCCCCCC/N=C(/N)NC1=O
InChIInChI=1S/C20H37N7O/c1-2-13-23-18(21)24-14-10-6-8-12-17-27-16-11-7-4-3-5-9-15-25-19(22)26-20(27)28/h1H,3-17H2,(H3,21,23,24)(H3,22,25,26,28)
InChIKeyMEWLYRCWBOTUEL-UHFFFAOYSA-N
XLogP1.76
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine?
The IUPAC name of 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine (CID 136962319) is 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine.
What is the SMILES notation for 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine?
The canonical SMILES for 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine is C#CCN/C(N)=N/CCCCCCN1CCCCCCCC/N=C(/N)NC1=O.
What is the InChIKey of 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine?
The InChIKey is MEWLYRCWBOTUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O/c1-2-13-23-18(21)24-14-10-6-8-12-17-27-16-11-7-4-3-5-9-15-25-19(22)26-20(27)28/h1H,3-17H2,(H3,21,23,24)(H3,22,25,26,28).
What are the key properties of 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine?
2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine has a molecular weight of 391.56 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine is sourced from PubChem (CID 136962319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).