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

C27H32N4O2 — CID 57183710

IUPAC1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine
SMILESCOc1ccc(C(C#Cc2ccccc2)C/N=C(\N)NC#N)cc1OCCC1CCCCC1
InChIInChI=1S/C27H32N4O2/c1-32-25-15-14-23(18-26(25)33-17-16-22-10-6-3-7-11-22)24(19-30-27(29)31-20-28)13-12-21-8-4-2-5-9-21/h2,4-5,8-9,14-15,18,22,24H,3,6-7,10-11,16-17,19H2,1H3,(H3,29,30,31)
InChIKeyHTQRXTUPKQKLJN-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.57
Rot. Bonds8

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

1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine (PubChem CID 57183710) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine
PubChem CID57183710
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine
SMILESCOc1ccc(C(C#Cc2ccccc2)C/N=C(\N)NC#N)cc1OCCC1CCCCC1
InChIInChI=1S/C27H32N4O2/c1-32-25-15-14-23(18-26(25)33-17-16-22-10-6-3-7-11-22)24(19-30-27(29)31-20-28)13-12-21-8-4-2-5-9-21/h2,4-5,8-9,14-15,18,22,24H,3,6-7,10-11,16-17,19H2,1H3,(H3,29,30,31)
InChIKeyHTQRXTUPKQKLJN-UHFFFAOYSA-N
XLogP4.57
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-2-(4-phenylbut-3-ynyl)guanidine
CID 54091489
1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
CID 54245505
1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine
CID 54362221
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
CID 54216808
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethyl-5-phenylpent-4-ynamide
CID 54555142
3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
CID 54381916
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
CID 54104552
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2H-tetrazole
CID 19349937
1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine
CID 142011662
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole
CID 54196783
1-[4-(2-cyclohexylethoxy)phenyl]propan-1-amine
CID 54793709
3-amino-4-(2-cyclopentylethoxy)benzonitrile
CID 114190833

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine?
The IUPAC name of 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine (CID 57183710) is 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine?
The canonical SMILES for 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine is COc1ccc(C(C#Cc2ccccc2)C/N=C(\N)NC#N)cc1OCCC1CCCCC1.
What is the InChIKey of 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine?
The InChIKey is HTQRXTUPKQKLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-32-25-15-14-23(18-26(25)33-17-16-22-10-6-3-7-11-22)24(19-30-27(29)31-20-28)13-12-21-8-4-2-5-9-21/h2,4-5,8-9,14-15,18,22,24H,3,6-7,10-11,16-17,19H2,1H3,(H3,29,30,31).
What are the key properties of 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine?
1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine has a molecular weight of 444.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine is sourced from PubChem (CID 57183710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).