1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine

C27H25N5O3 — CID 23184311

IUPAC1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2C(/N=C(\NC#N)Nc2ccc(OCc3ccccc3)cc2)C1O
InChIInChI=1S/C27H25N5O3/c1-27(2)25(33)24(22-14-19(15-28)8-13-23(22)35-27)32-26(30-17-29)31-20-9-11-21(12-10-20)34-16-18-6-4-3-5-7-18/h3-14,24-25,33H,16H2,1-2H3,(H2,30,31,32)
InChIKeyWUFYBMWGXAFMLY-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.25
Rot. Bonds5

About 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine

1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine (PubChem CID 23184311) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine
PubChem CID23184311
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2C(/N=C(\NC#N)Nc2ccc(OCc3ccccc3)cc2)C1O
InChIInChI=1S/C27H25N5O3/c1-27(2)25(33)24(22-14-19(15-28)8-13-23(22)35-27)32-26(30-17-29)31-20-9-11-21(12-10-20)34-16-18-6-4-3-5-7-18/h3-14,24-25,33H,16H2,1-2H3,(H2,30,31,32)
InChIKeyWUFYBMWGXAFMLY-UHFFFAOYSA-N
XLogP4.25
TPSA122.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 10047383
methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate
CID 18643517
N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
CID 15680285
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
CID 18645538
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine
CID 151654116
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565
2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 88512219
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide
CID 54513030
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine
CID 85261465
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate
CID 67796783

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine?
The IUPAC name of 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine (CID 23184311) is 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine?
The canonical SMILES for 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine is CC1(C)Oc2ccc(C#N)cc2C(/N=C(\NC#N)Nc2ccc(OCc3ccccc3)cc2)C1O.
What is the InChIKey of 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine?
The InChIKey is WUFYBMWGXAFMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-27(2)25(33)24(22-14-19(15-28)8-13-23(22)35-27)32-26(30-17-29)31-20-9-11-21(12-10-20)34-16-18-6-4-3-5-7-18/h3-14,24-25,33H,16H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine?
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine has a molecular weight of 467.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine is sourced from PubChem (CID 23184311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).