2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine

C23H30N4O2 — CID 111574457

IUPAC2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C23H30N4O2/c1-4-25-23(27-17-20-9-6-8-19(14-20)16-24)26-13-7-10-18-11-12-21(28-3)22(15-18)29-5-2/h6,8-9,11-12,14-15H,4-5,7,10,13,17H2,1-3H3,(H2,25,26,27)
InChIKeyCSTQPXPLNWHWEA-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.65
Rot. Bonds10

About 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine

2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine (PubChem CID 111574457) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
PubChem CID111574457
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C23H30N4O2/c1-4-25-23(27-17-20-9-6-8-19(14-20)16-24)26-13-7-10-18-11-12-21(28-3)22(15-18)29-5-2/h6,8-9,11-12,14-15H,4-5,7,10,13,17H2,1-3H3,(H2,25,26,27)
InChIKeyCSTQPXPLNWHWEA-UHFFFAOYSA-N
XLogP3.65
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.65
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'}

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Related Compounds

2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574456
1-[(3-cyanophenyl)methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574717
N-[3-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111574723
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574255
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111574256
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574725
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
4-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111574395
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine (CID 111574457) is 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(C#N)c1)NCCCc1ccc(OC)c(OCC)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The InChIKey is CSTQPXPLNWHWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-25-23(27-17-20-9-6-8-19(14-20)16-24)26-13-7-10-18-11-12-21(28-3)22(15-18)29-5-2/h6,8-9,11-12,14-15H,4-5,7,10,13,17H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine has a molecular weight of 394.52 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111574457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).