1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

C21H35IN4O2 — CID 111063780

IUPAC1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCN(CC=C)C(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)C(C)C.I
InChIInChI=1S/C21H34N4O2.HI/c1-7-11-25(12-8-2)18(16(3)4)15-24-21(22)23-14-17-9-10-19(26-5)20(13-17)27-6;/h7-10,13,16,18H,1-2,11-12,14-15H2,3-6H3,(H3,22,23,24);1H
InChIKeyAIZIGXCPRPANLQ-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.42
Rot. Bonds12

About 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111063780) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111063780
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCN(CC=C)C(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)C(C)C.I
InChIInChI=1S/C21H34N4O2.HI/c1-7-11-25(12-8-2)18(16(3)4)15-24-21(22)23-14-17-9-10-19(26-5)20(13-17)27-6;/h7-10,13,16,18H,1-2,11-12,14-15H2,3-6H3,(H3,22,23,24);1H
InChIKeyAIZIGXCPRPANLQ-UHFFFAOYSA-N
XLogP3.42
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide
CID 111042917
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine
CID 111089530
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
CID 111816912
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111063780) is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is C=CCN(CC=C)C(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)C(C)C.I.
What is the InChIKey of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AIZIGXCPRPANLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-7-11-25(12-8-2)18(16(3)4)15-24-21(22)23-14-17-9-10-19(26-5)20(13-17)27-6;/h7-10,13,16,18H,1-2,11-12,14-15H2,3-6H3,(H3,22,23,24);1H.
What are the key properties of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111063780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).