2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine

C20H39N7O2 — CID 111712511

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCCC(CCO)CN/C(=N\Cc1nnc(C)n1C)NCCCN1CCOCC1
InChIInChI=1S/C20H39N7O2/c1-4-6-18(7-12-28)15-22-20(23-16-19-25-24-17(2)26(19)3)21-8-5-9-27-10-13-29-14-11-27/h18,28H,4-16H2,1-3H3,(H2,21,22,23)
InChIKeyNBLZMYIWQKVJTE-UHFFFAOYSA-N
MW409.58 g/mol
LogP0.68
Rot. Bonds12

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111712511) has the molecular formula C20H39N7O2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111712511
Molecular FormulaC20H39N7O2
Molecular Weight409.58 g/mol
Exact Mass409.32
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCCC(CCO)CN/C(=N\Cc1nnc(C)n1C)NCCCN1CCOCC1
InChIInChI=1S/C20H39N7O2/c1-4-6-18(7-12-28)15-22-20(23-16-19-25-24-17(2)26(19)3)21-8-5-9-27-10-13-29-14-11-27/h18,28H,4-16H2,1-3H3,(H2,21,22,23)
InChIKeyNBLZMYIWQKVJTE-UHFFFAOYSA-N
XLogP0.68
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111021331
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-heptan-2-yl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111195398
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110944358
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111717712
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111203849
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111173044
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 111199312
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111883331
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 111712511) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine is CCCC(CCO)CN/C(=N\Cc1nnc(C)n1C)NCCCN1CCOCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is NBLZMYIWQKVJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N7O2/c1-4-6-18(7-12-28)15-22-20(23-16-19-25-24-17(2)26(19)3)21-8-5-9-27-10-13-29-14-11-27/h18,28H,4-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 409.58 g/mol, XLogP of 0.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111712511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).