1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C19H30IN7O2 — CID 111838650

IUPAC1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C19H29N7O2.HI/c1-2-20-19(21-10-7-12-26-11-5-3-4-9-17(26)27)22-14-16-23-18(25-24-16)15-8-6-13-28-15;/h6,8,13H,2-5,7,9-12,14H2,1H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyDNAYAMGGHBRABX-UHFFFAOYSA-N
MW515.40 g/mol
LogP2.53
Rot. Bonds8

About 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111838650) has the molecular formula C19H30IN7O2 and a molecular weight of 515.40 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111838650
Molecular FormulaC19H30IN7O2
Molecular Weight515.40 g/mol
Exact Mass515.15
IUPAC Name1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C19H29N7O2.HI/c1-2-20-19(21-10-7-12-26-11-5-3-4-9-17(26)27)22-14-16-23-18(25-24-16)15-8-6-13-28-15;/h6,8,13H,2-5,7,9-12,14H2,1H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyDNAYAMGGHBRABX-UHFFFAOYSA-N
XLogP2.53
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
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'}

Analyze 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839628
1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111840422
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472698
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111835919
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548468
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111834184
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347597
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111347609
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111838928

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111838650) is 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCCN1CCCCCC1=O.I.
What is the InChIKey of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is DNAYAMGGHBRABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2.HI/c1-2-20-19(21-10-7-12-26-11-5-3-4-9-17(26)27)22-14-16-23-18(25-24-16)15-8-6-13-28-15;/h6,8,13H,2-5,7,9-12,14H2,1H3,(H2,20,21,22)(H,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111838650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).