1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine

C17H35N7 — CID 110999307

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NC(C)CCCN(CC)CC
InChIInChI=1S/C17H35N7/c1-6-18-17(19-13-16-22-20-14-24(16)9-4)21-15(5)11-10-12-23(7-2)8-3/h14-15H,6-13H2,1-5H3,(H2,18,19,21)
InChIKeyVFIXKJBOHRLMRH-UHFFFAOYSA-N
MW337.52 g/mol
LogP1.86
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 110999307) has the molecular formula C17H35N7 and a molecular weight of 337.52 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID110999307
Molecular FormulaC17H35N7
Molecular Weight337.52 g/mol
Exact Mass337.30
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NC(C)CCCN(CC)CC
InChIInChI=1S/C17H35N7/c1-6-18-17(19-13-16-22-20-14-24(16)9-4)21-15(5)11-10-12-23(7-2)8-3/h14-15H,6-13H2,1-5H3,(H2,18,19,21)
InChIKeyVFIXKJBOHRLMRH-UHFFFAOYSA-N
XLogP1.86
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
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

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111247650
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110999950
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923467
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111509804
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110997693
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298625
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110998557
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111000107
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 110999307) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1CC)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is VFIXKJBOHRLMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N7/c1-6-18-17(19-13-16-22-20-14-24(16)9-4)21-15(5)11-10-12-23(7-2)8-3/h14-15H,6-13H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 337.52 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 110999307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).