3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C18H31IN4O — CID 111281256

IUPAC3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC(C1CC1)N(C)C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C18H30N4O.HI/c1-19-18(20-12-16(21(2)3)14-10-11-14)22(4)13-15-8-6-7-9-17(15)23-5;/h6-9,14,16H,10-13H2,1-5H3,(H,19,20);1H
InChIKeyHOZLUKWMUQQLJU-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.66
Rot. Bonds7

About 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111281256) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111281256
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC(C1CC1)N(C)C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C18H30N4O.HI/c1-19-18(20-12-16(21(2)3)14-10-11-14)22(4)13-15-8-6-7-9-17(15)23-5;/h6-9,14,16H,10-13H2,1-5H3,(H,19,20);1H
InChIKeyHOZLUKWMUQQLJU-UHFFFAOYSA-N
XLogP2.66
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271457
3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282635
3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282531
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine
CID 111305277
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282539
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111281675
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282586
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111281256) is 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC(C1CC1)N(C)C)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is HOZLUKWMUQQLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-19-18(20-12-16(21(2)3)14-10-11-14)22(4)13-15-8-6-7-9-17(15)23-5;/h6-9,14,16H,10-13H2,1-5H3,(H,19,20);1H.
What are the key properties of 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111281256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).