2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide

C19H35IN4O2 — CID 111042917

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)N(C)C.I
InChIInChI=1S/C19H34N4O2.HI/c1-7-15(8-2)16(23(3)4)13-22-19(20)21-12-14-9-10-17(24-5)18(11-14)25-6;/h9-11,15-16H,7-8,12-13H2,1-6H3,(H3,20,21,22);1H
InChIKeyNCPBFKSBCQUINT-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.09
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide (PubChem CID 111042917) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide
PubChem CID111042917
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)N(C)C.I
InChIInChI=1S/C19H34N4O2.HI/c1-7-15(8-2)16(23(3)4)13-22-19(20)21-12-14-9-10-17(24-5)18(11-14)25-6;/h9-11,15-16H,7-8,12-13H2,1-6H3,(H3,20,21,22);1H
InChIKeyNCPBFKSBCQUINT-UHFFFAOYSA-N
XLogP3.09
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.09
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'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]guanidine
CID 111056543
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
CID 111032440
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111063780
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111815485
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide (CID 111042917) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide is CCC(CC)C(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)N(C)C.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide?
The InChIKey is NCPBFKSBCQUINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-7-15(8-2)16(23(3)4)13-22-19(20)21-12-14-9-10-17(24-5)18(11-14)25-6;/h9-11,15-16H,7-8,12-13H2,1-6H3,(H3,20,21,22);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111042917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).