N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide

C21H26N2O5 — CID 24750606

IUPACN-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide
SMILESO=C(NC1CCCC(CNCc2ccc(O)c(O)c2)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H26N2O5/c24-17-6-4-14(9-19(17)26)12-22-11-13-2-1-3-16(8-13)23-21(28)15-5-7-18(25)20(27)10-15/h4-7,9-10,13,16,22,24-27H,1-3,8,11-12H2,(H,23,28)
InChIKeyLIPRDMSFQJVJIS-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.59
Rot. Bonds6

About N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide

N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide (PubChem CID 24750606) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide
PubChem CID24750606
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC NameN-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide
SMILESO=C(NC1CCCC(CNCc2ccc(O)c(O)c2)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H26N2O5/c24-17-6-4-14(9-19(17)26)12-22-11-13-2-1-3-16(8-13)23-21(28)15-5-7-18(25)20(27)10-15/h4-7,9-10,13,16,22,24-27H,1-3,8,11-12H2,(H,23,28)
InChIKeyLIPRDMSFQJVJIS-UHFFFAOYSA-N
XLogP2.59
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 52.59
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

4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol
CID 43298488
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189
3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103957239
4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol
CID 58348923
N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide
CID 10091534
N-(3-ethylcyclohexyl)-2,5-dihydroxybenzamide
CID 107723198
4-(2-aminoethyl)-N-(3-ethylcyclohexyl)benzamide
CID 64748627
4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol
CID 106122675
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
N-[(2-chlorocyclopentyl)methyl]-3,4-dihydroxybenzamide
CID 107729007
N-[3-(chloromethyl)cyclohexyl]-4-iodobenzamide
CID 112752839

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide (CID 24750606) is N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide is O=C(NC1CCCC(CNCc2ccc(O)c(O)c2)C1)c1ccc(O)c(O)c1.
What is the InChIKey of N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide?
The InChIKey is LIPRDMSFQJVJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c24-17-6-4-14(9-19(17)26)12-22-11-13-2-1-3-16(8-13)23-21(28)15-5-7-18(25)20(27)10-15/h4-7,9-10,13,16,22,24-27H,1-3,8,11-12H2,(H,23,28).
What are the key properties of N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide?
N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide has a molecular weight of 386.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 24750606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).