1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide

C19H38IN7 — CID 111937336

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C19H37N7.HI/c1-6-20-19(22-14-18-24-23-16(4)25(18)5)21-13-17(15(2)3)26-11-9-7-8-10-12-26;/h15,17H,6-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyDQXIDDNYMLGFCD-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.70
Rot. Bonds7

About 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111937336) has the molecular formula C19H38IN7 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111937336
Molecular FormulaC19H38IN7
Molecular Weight491.47 g/mol
Exact Mass491.22
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C19H37N7.HI/c1-6-20-19(22-14-18-24-23-16(4)25(18)5)21-13-17(15(2)3)26-11-9-7-8-10-12-26;/h15,17H,6-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyDQXIDDNYMLGFCD-UHFFFAOYSA-N
XLogP2.70
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111937337
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931294
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011974
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111937470
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292067
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318836
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715114
1-ethyl-2-(2-methylpropyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111181002
4-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111937154
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204325
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659493
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109492649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111937336) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nnc(C)n1C)NCC(C(C)C)N1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is DQXIDDNYMLGFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7.HI/c1-6-20-19(22-14-18-24-23-16(4)25(18)5)21-13-17(15(2)3)26-11-9-7-8-10-12-26;/h15,17H,6-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 491.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111937336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).