1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide

C23H31IN4O2 — CID 111245890

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N\C)NCc2cc3ccccc3[nH]2)cc1OCC.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-28-21-11-10-17(14-22(21)29-5-2)12-13-25-23(24-3)26-16-19-15-18-8-6-7-9-20(18)27-19;/h6-11,14-15,27H,4-5,12-13,16H2,1-3H3,(H2,24,25,26);1H
InChIKeyCVAIAUXZTCNHME-UHFFFAOYSA-N
MW522.43 g/mol
LogP4.49
Rot. Bonds9

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111245890) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111245890
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N\C)NCc2cc3ccccc3[nH]2)cc1OCC.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-28-21-11-10-17(14-22(21)29-5-2)12-13-25-23(24-3)26-16-19-15-18-8-6-7-9-20(18)27-19;/h6-11,14-15,27H,4-5,12-13,16H2,1-3H3,(H2,24,25,26);1H
InChIKeyCVAIAUXZTCNHME-UHFFFAOYSA-N
XLogP4.49
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.49
H-Bond Donors ≤ 53
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

1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295472
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613699
1-[2-(2-chlorophenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111882826
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192288
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111246125
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
1-[2-(furan-2-yl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111356692

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide (CID 111245890) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide is CCOc1ccc(CCN/C(=N\C)NCc2cc3ccccc3[nH]2)cc1OCC.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is CVAIAUXZTCNHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-4-28-21-11-10-17(14-22(21)29-5-2)12-13-25-23(24-3)26-16-19-15-18-8-6-7-9-20(18)27-19;/h6-11,14-15,27H,4-5,12-13,16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111245890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).