3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C19H30IN5OS — CID 109424033

IUPAC3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccc(OC)c1)N(C)C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H29N5OS.HI/c1-14-22-16(13-26-14)12-24(5)19(20-2)21-11-18(23(3)4)15-8-7-9-17(10-15)25-6;/h7-10,13,18H,11-12H2,1-6H3,(H,20,21);1H
InChIKeyCPKVAMXHWHEZHN-UHFFFAOYSA-N
MW503.45 g/mol
LogP3.39
Rot. Bonds7

About 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109424033) has the molecular formula C19H30IN5OS and a molecular weight of 503.45 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109424033
Molecular FormulaC19H30IN5OS
Molecular Weight503.45 g/mol
Exact Mass503.12
IUPAC Name3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccc(OC)c1)N(C)C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H29N5OS.HI/c1-14-22-16(13-26-14)12-24(5)19(20-2)21-11-18(23(3)4)15-8-7-9-17(10-15)25-6;/h7-10,13,18H,11-12H2,1-6H3,(H,20,21);1H
InChIKeyCPKVAMXHWHEZHN-UHFFFAOYSA-N
XLogP3.39
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420897
3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422250
3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423331
3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423465
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420816
3-[(6-methoxynaphthalen-2-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423968
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109423419
3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423929
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109422097
3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421486
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424588

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109424033) is 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC(c1cccc(OC)c1)N(C)C)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is CPKVAMXHWHEZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.HI/c1-14-22-16(13-26-14)12-24(5)19(20-2)21-11-18(23(3)4)15-8-7-9-17(10-15)25-6;/h7-10,13,18H,11-12H2,1-6H3,(H,20,21);1H.
What are the key properties of 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).