1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine

C27H39N5O4 — CID 163100878

IUPAC1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine
SMILESC/N=C(\N)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1
InChIInChI=1S/C27H39N5O4/c1-29-27(28)31-21(13-15-32-16-14-30-19-32)5-4-6-22(33)18-23(34)11-9-20-10-12-25(35)26(17-20)36-24-7-2-3-8-24/h10,12,14,16-17,19,21,24,35H,2-9,11,13,15,18H2,1H3,(H3,28,29,31)/t21-/m1/s1
InChIKeyMWRDFMTVJLQAAL-OAQYLSRUSA-N
MW497.64 g/mol
LogP3.53
Rot. Bonds15

About 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine

1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine (PubChem CID 163100878) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine
PubChem CID163100878
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Name1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine
SMILESC/N=C(\N)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1
InChIInChI=1S/C27H39N5O4/c1-29-27(28)31-21(13-15-32-16-14-30-19-32)5-4-6-22(33)18-23(34)11-9-20-10-12-25(35)26(17-20)36-24-7-2-3-8-24/h10,12,14,16-17,19,21,24,35H,2-9,11,13,15,18H2,1H3,(H3,28,29,31)/t21-/m1/s1
InChIKeyMWRDFMTVJLQAAL-OAQYLSRUSA-N
XLogP3.53
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine
CID 163117731
2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine
CID 162833650
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione
CID 163174660
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111023429
1-(2-cyclopentyloxyphenyl)-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95313090
2-cyclobutyloxy-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 97088063
2-cyclobutyloxy-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 71875442
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
CID 162801910
3-(3-amino-4-methoxyphenyl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 82152650

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine?
The IUPAC name of 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine (CID 163100878) is 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine?
The canonical SMILES for 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine is C/N=C(\N)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1.
What is the InChIKey of 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine?
The InChIKey is MWRDFMTVJLQAAL-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-29-27(28)31-21(13-15-32-16-14-30-19-32)5-4-6-22(33)18-23(34)11-9-20-10-12-25(35)26(17-20)36-24-7-2-3-8-24/h10,12,14,16-17,19,21,24,35H,2-9,11,13,15,18H2,1H3,(H3,28,29,31)/t21-/m1/s1.
What are the key properties of 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine?
1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine has a molecular weight of 497.64 g/mol, XLogP of 3.53, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine is sourced from PubChem (CID 163100878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).