1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide

C18H31IN4O2 — CID 111868191

IUPAC1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I
InChIInChI=1S/C18H30N4O2.HI/c1-19-18(20-11-13-6-7-13)21-12-15(22(2)3)14-8-9-16(23-4)17(10-14)24-5;/h8-10,13,15H,6-7,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyREMKESUVAOEUGY-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.50
Rot. Bonds8

About 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide

1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111868191) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111868191
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I
InChIInChI=1S/C18H30N4O2.HI/c1-19-18(20-11-13-6-7-13)21-12-15(22(2)3)14-8-9-16(23-4)17(10-14)24-5;/h8-10,13,15H,6-7,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyREMKESUVAOEUGY-UHFFFAOYSA-N
XLogP2.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.50
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

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978522
1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111151731
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111867853
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472441
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856713
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316482
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402167
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142960
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203240

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide (CID 111868191) is 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is REMKESUVAOEUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-19-18(20-11-13-6-7-13)21-12-15(22(2)3)14-8-9-16(23-4)17(10-14)24-5;/h8-10,13,15H,6-7,11-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide?
1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111868191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).