1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine

C27H32N4O2 — CID 54091489

IUPAC1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine
SMILESCOc1ccc(N/C(=N/CCC#Cc2ccccc2)NC#N)cc1OCCC1CCCCC1
InChIInChI=1S/C27H32N4O2/c1-32-25-16-15-24(20-26(25)33-19-17-23-12-6-3-7-13-23)31-27(30-21-28)29-18-9-8-14-22-10-4-2-5-11-22/h2,4-5,10-11,15-16,20,23H,3,6-7,9,12-13,17-19H2,1H3,(H2,29,30,31)
InChIKeyMUEJOGXLJRQESA-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.32
Rot. Bonds8

About 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine

1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine (PubChem CID 54091489) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine
PubChem CID54091489
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine
SMILESCOc1ccc(N/C(=N/CCC#Cc2ccccc2)NC#N)cc1OCCC1CCCCC1
InChIInChI=1S/C27H32N4O2/c1-32-25-16-15-24(20-26(25)33-19-17-23-12-6-3-7-13-23)31-27(30-21-28)29-18-9-8-14-22-10-4-2-5-11-22/h2,4-5,10-11,15-16,20,23H,3,6-7,9,12-13,17-19H2,1H3,(H2,29,30,31)
InChIKeyMUEJOGXLJRQESA-UHFFFAOYSA-N
XLogP5.32
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine
CID 57183710
2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine
CID 143831584
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
(E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17137720
1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
CID 54245505
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 137457922
3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075467
2-cyclopentyl-N-(3,4-dimethoxyphenyl)acetamide
CID 2682853
N'-(3-cyclohexylpropanoyl)-3,4-dimethoxybenzohydrazide
CID 24645321
4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid
CID 67076318
1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine?
The IUPAC name of 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine (CID 54091489) is 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine.
What is the SMILES notation for 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine?
The canonical SMILES for 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine is COc1ccc(N/C(=N/CCC#Cc2ccccc2)NC#N)cc1OCCC1CCCCC1.
What is the InChIKey of 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine?
The InChIKey is MUEJOGXLJRQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-32-25-16-15-24(20-26(25)33-19-17-23-12-6-3-7-13-23)31-27(30-21-28)29-18-9-8-14-22-10-4-2-5-11-22/h2,4-5,10-11,15-16,20,23H,3,6-7,9,12-13,17-19H2,1H3,(H2,29,30,31).
What are the key properties of 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine?
1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine has a molecular weight of 444.58 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine is sourced from PubChem (CID 54091489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).