2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide

C21H39IN4O2 — CID 111574738

IUPAC2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N(C)C)NCCCc1ccc(OC)c(OCC)c1.I
InChIInChI=1S/C21H38N4O2.HI/c1-8-22-20(24-16-21(3,4)25(5)6)23-14-10-11-17-12-13-18(26-7)19(15-17)27-9-2;/h12-13,15H,8-11,14,16H2,1-7H3,(H2,22,23,24);1H
InChIKeyINGJWDARSRPZHR-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.54
Rot. Bonds11

About 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide

2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111574738) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111574738
Molecular FormulaC21H39IN4O2
Molecular Weight506.47 g/mol
Exact Mass506.21
IUPAC Name2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N(C)C)NCCCc1ccc(OC)c(OCC)c1.I
InChIInChI=1S/C21H38N4O2.HI/c1-8-22-20(24-16-21(3,4)25(5)6)23-14-10-11-17-12-13-18(26-7)19(15-17)27-9-2;/h12-13,15H,8-11,14,16H2,1-7H3,(H2,22,23,24);1H
InChIKeyINGJWDARSRPZHR-UHFFFAOYSA-N
XLogP3.54
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
4-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111574395
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 109403719
2-(cyclopropylmethyl)-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574071
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574255
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111574256
2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574456
3-[[N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111574083
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111983349
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide (CID 111574738) is 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)(C)N(C)C)NCCCc1ccc(OC)c(OCC)c1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is INGJWDARSRPZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-8-22-20(24-16-21(3,4)25(5)6)23-14-10-11-17-12-13-18(26-7)19(15-17)27-9-2;/h12-13,15H,8-11,14,16H2,1-7H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?
2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111574738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).