4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C20H32IN7O — CID 111873866

IUPAC4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1nnc(C)n1C.I
InChIInChI=1S/C20H31N7O.HI/c1-6-7-12-21-20(23-14-18-25-24-15(2)27(18)5)22-13-16-8-10-17(11-9-16)19(28)26(3)4;/h8-11H,6-7,12-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyXWVXGMGVYMQDPD-UHFFFAOYSA-N
MW513.43 g/mol
LogP2.48
Rot. Bonds8

About 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873866) has the molecular formula C20H32IN7O and a molecular weight of 513.43 g/mol. Its IUPAC name is 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873866
Molecular FormulaC20H32IN7O
Molecular Weight513.43 g/mol
Exact Mass513.17
IUPAC Name4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1nnc(C)n1C.I
InChIInChI=1S/C20H31N7O.HI/c1-6-7-12-21-20(23-14-18-25-24-15(2)27(18)5)22-13-16-8-10-17(11-9-16)19(28)26(3)4;/h8-11H,6-7,12-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyXWVXGMGVYMQDPD-UHFFFAOYSA-N
XLogP2.48
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411107
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900313
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244140
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111766090
1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111174817
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111491771
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014634
4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873734

Frequently Asked Questions

What is the IUPAC name of 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873866) is 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1nnc(C)n1C.I.
What is the InChIKey of 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is XWVXGMGVYMQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.HI/c1-6-7-12-21-20(23-14-18-25-24-15(2)27(18)5)22-13-16-8-10-17(11-9-16)19(28)26(3)4;/h8-11H,6-7,12-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).