2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine

C24H37N3O4 — CID 162833650

IUPAC2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine
SMILESCOc1cc(CCC(=O)CC(=O)CCCC(C)N/C(N)=N/C2CCCCC2)ccc1O
InChIInChI=1S/C24H37N3O4/c1-17(26-24(25)27-19-8-4-3-5-9-19)7-6-10-20(28)16-21(29)13-11-18-12-14-22(30)23(15-18)31-2/h12,14-15,17,19,30H,3-11,13,16H2,1-2H3,(H3,25,26,27)
InChIKeyXAYZQSAOHULPHK-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.66
Rot. Bonds12

About 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine

2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine (PubChem CID 162833650) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine.

Molecular Properties

Compound Name2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine
PubChem CID162833650
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine
SMILESCOc1cc(CCC(=O)CC(=O)CCCC(C)N/C(N)=N/C2CCCCC2)ccc1O
InChIInChI=1S/C24H37N3O4/c1-17(26-24(25)27-19-8-4-3-5-9-19)7-6-10-20(28)16-21(29)13-11-18-12-14-22(30)23(15-18)31-2/h12,14-15,17,19,30H,3-11,13,16H2,1-2H3,(H3,25,26,27)
InChIKeyXAYZQSAOHULPHK-UHFFFAOYSA-N
XLogP3.66
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
CID 163099034
2-cyclohexyl-1-(4-phenylbutan-2-yl)guanidine
CID 62369558
1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine
CID 163100878
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine?
The IUPAC name of 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine (CID 162833650) is 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine.
What is the SMILES notation for 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine?
The canonical SMILES for 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine is COc1cc(CCC(=O)CC(=O)CCCC(C)N/C(N)=N/C2CCCCC2)ccc1O.
What is the InChIKey of 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine?
The InChIKey is XAYZQSAOHULPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-17(26-24(25)27-19-8-4-3-5-9-19)7-6-10-20(28)16-21(29)13-11-18-12-14-22(30)23(15-18)31-2/h12,14-15,17,19,30H,3-11,13,16H2,1-2H3,(H3,25,26,27).
What are the key properties of 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine?
2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine has a molecular weight of 431.58 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine is sourced from PubChem (CID 162833650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).