1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine

C30H31N5O2 — CID 54362221

IUPAC1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine
SMILESCOc1ccc(C(C#Cc2ccccc2)CN/C(=N/Cc2cccnc2)NC#N)cc1OC1CCCC1
InChIInChI=1S/C30H31N5O2/c1-36-28-16-15-25(18-29(28)37-27-11-5-6-12-27)26(14-13-23-8-3-2-4-9-23)21-34-30(35-22-31)33-20-24-10-7-17-32-19-24/h2-4,7-10,15-19,26-27H,5-6,11-12,20-21H2,1H3,(H2,33,34,35)
InChIKeyUNHKEPMEBKTMLA-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.76
Rot. Bonds8

About 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine

1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine (PubChem CID 54362221) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine
PubChem CID54362221
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine
SMILESCOc1ccc(C(C#Cc2ccccc2)CN/C(=N/Cc2cccnc2)NC#N)cc1OC1CCCC1
InChIInChI=1S/C30H31N5O2/c1-36-28-16-15-25(18-29(28)37-27-11-5-6-12-27)26(14-13-23-8-3-2-4-9-23)21-34-30(35-22-31)33-20-24-10-7-17-32-19-24/h2-4,7-10,15-19,26-27H,5-6,11-12,20-21H2,1H3,(H2,33,34,35)
InChIKeyUNHKEPMEBKTMLA-UHFFFAOYSA-N
XLogP4.76
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
CID 54245505
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
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2H-tetrazole
CID 19349937
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
CID 54104552
3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
CID 54381916
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole
CID 54196783
1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine
CID 57183710
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
CID 19349943
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]pyridin-3-amine
CID 152616446
2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide
CID 91350902
2-cyclopentyloxy-1-methoxy-4-(1-phenylmethoxyethyl)benzene
CID 57236952

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine (CID 54362221) is 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine is COc1ccc(C(C#Cc2ccccc2)CN/C(=N/Cc2cccnc2)NC#N)cc1OC1CCCC1.
What is the InChIKey of 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine?
The InChIKey is UNHKEPMEBKTMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-36-28-16-15-25(18-29(28)37-27-11-5-6-12-27)26(14-13-23-8-3-2-4-9-23)21-34-30(35-22-31)33-20-24-10-7-17-32-19-24/h2-4,7-10,15-19,26-27H,5-6,11-12,20-21H2,1H3,(H2,33,34,35).
What are the key properties of 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine?
1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine has a molecular weight of 493.61 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 54362221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).