3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide

C18H31IN4 — CID 111287484

IUPAC3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)N(C)Cc1ccccc1C)C1CC1.I
InChIInChI=1S/C18H30N4.HI/c1-5-22(17-10-11-17)13-12-20-18(19-3)21(4)14-16-9-7-6-8-15(16)2;/h6-9,17H,5,10-14H2,1-4H3,(H,19,20);1H
InChIKeyJOANZFYZWMOWDC-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.10
Rot. Bonds7

About 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide

3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111287484) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111287484
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)N(C)Cc1ccccc1C)C1CC1.I
InChIInChI=1S/C18H30N4.HI/c1-5-22(17-10-11-17)13-12-20-18(19-3)21(4)14-16-9-7-6-8-15(16)2;/h6-9,17H,5,10-14H2,1-4H3,(H,19,20);1H
InChIKeyJOANZFYZWMOWDC-UHFFFAOYSA-N
XLogP3.10
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282539
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272737
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286636
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422243
3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111286538
1-[(2-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine
CID 111276077
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360467
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286644
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402108

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111287484) is 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCN(CCN/C(=N\C)N(C)Cc1ccccc1C)C1CC1.I.
What is the InChIKey of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JOANZFYZWMOWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-5-22(17-10-11-17)13-12-20-18(19-3)21(4)14-16-9-7-6-8-15(16)2;/h6-9,17H,5,10-14H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111287484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).