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

C32H34N4O2 — CID 54245505

IUPAC1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
SMILESCOc1ccc(C(C#Cc2ccccc2)C/N=C(\NC#N)NCCc2ccccc2)cc1OC1CCCC1
InChIInChI=1S/C32H34N4O2/c1-37-30-19-18-27(22-31(30)38-29-14-8-9-15-29)28(17-16-25-10-4-2-5-11-25)23-35-32(36-24-33)34-21-20-26-12-6-3-7-13-26/h2-7,10-13,18-19,22,28-29H,8-9,14-15,20-21,23H2,1H3,(H2,34,35,36)
InChIKeyQSZYZXHGKOBAQO-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.41
Rot. Bonds9

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

1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine (PubChem CID 54245505) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
PubChem CID54245505
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
SMILESCOc1ccc(C(C#Cc2ccccc2)C/N=C(\NC#N)NCCc2ccccc2)cc1OC1CCCC1
InChIInChI=1S/C32H34N4O2/c1-37-30-19-18-27(22-31(30)38-29-14-8-9-15-29)28(17-16-25-10-4-2-5-11-25)23-35-32(36-24-33)34-21-20-26-12-6-3-7-13-26/h2-7,10-13,18-19,22,28-29H,8-9,14-15,20-21,23H2,1H3,(H2,34,35,36)
InChIKeyQSZYZXHGKOBAQO-UHFFFAOYSA-N
XLogP5.41
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.41
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-[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
1-cyano-2-[2-[3-(2-cyclohexylethoxy)-4-methoxyphenyl]-4-phenylbut-3-ynyl]guanidine
CID 57183710
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
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
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
CID 54104552
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
CID 19349943
2-cyclopentyloxy-1-methoxy-4-(1-phenylmethoxyethyl)benzene
CID 57236952
methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate
CID 19349946
1-[(2-cyclobutyloxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111625818

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine (CID 54245505) is 1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine is COc1ccc(C(C#Cc2ccccc2)C/N=C(\NC#N)NCCc2ccccc2)cc1OC1CCCC1.
What is the InChIKey of 1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine?
The InChIKey is QSZYZXHGKOBAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-37-30-19-18-27(22-31(30)38-29-14-8-9-15-29)28(17-16-25-10-4-2-5-11-25)23-35-32(36-24-33)34-21-20-26-12-6-3-7-13-26/h2-7,10-13,18-19,22,28-29H,8-9,14-15,20-21,23H2,1H3,(H2,34,35,36).
What are the key properties of 1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine?
1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine has a molecular weight of 506.65 g/mol, XLogP of 5.41, 9 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-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 54245505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).