N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide

C20H22N2O6 — CID 10091534

IUPACN-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H22N2O6/c23-15-7-5-11(9-17(15)25)19(27)21-13-3-1-2-4-14(13)22-20(28)12-6-8-16(24)18(26)10-12/h5-10,13-14,23-26H,1-4H2,(H,21,27)(H,22,28)/t13-,14-/m1/s1
InChIKeyYTLNQHOFZLPBPX-ZIAGYGMSSA-N
MW386.40 g/mol
LogP1.98
Rot. Bonds4

About N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide

N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide (PubChem CID 10091534) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide
PubChem CID10091534
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC NameN-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H22N2O6/c23-15-7-5-11(9-17(15)25)19(27)21-13-3-1-2-4-14(13)22-20(28)12-6-8-16(24)18(26)10-12/h5-10,13-14,23-26H,1-4H2,(H,21,27)(H,22,28)/t13-,14-/m1/s1
InChIKeyYTLNQHOFZLPBPX-ZIAGYGMSSA-N
XLogP1.98
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 51.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189
N-(2,3-dimethylcyclohexyl)-3,4-dihydroxybenzamide
CID 103955392
3-hydroxy-N-(2-hydroxycyclohexyl)-4-methylbenzamide
CID 62367156
4-amino-3-hydroxy-N-(2-hydroxycycloheptyl)benzamide
CID 107075912
4-tert-butyl-N-[(1R,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]benzamide
CID 7311333
3-hydroxy-4-iodo-N-(2-methylcyclohexyl)benzamide
CID 104627390
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113358348
N-(2-aminocycloheptyl)-4-hydroxy-3-methylbenzamide
CID 107672030
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777
3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide
CID 58076376
4-hydroxy-3-methyl-N-(2-methylcyclopentyl)benzamide
CID 113358322

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide (CID 10091534) is N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide is O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide?
The InChIKey is YTLNQHOFZLPBPX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-15-7-5-11(9-17(15)25)19(27)21-13-3-1-2-4-14(13)22-20(28)12-6-8-16(24)18(26)10-12/h5-10,13-14,23-26H,1-4H2,(H,21,27)(H,22,28)/t13-,14-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide?
N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide has a molecular weight of 386.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 10091534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).