2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol

C23H30N2O4 — CID 102228821

IUPAC2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN2CN(Cc3cc(OC)ccc3O)[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C23H30N2O4/c1-28-18-7-9-22(26)16(11-18)13-24-15-25(21-6-4-3-5-20(21)24)14-17-12-19(29-2)8-10-23(17)27/h7-12,20-21,26-27H,3-6,13-15H2,1-2H3/t20-,21+
InChIKeyRLTRKISDYKAIOT-OYRHEFFESA-N
MW398.50 g/mol
LogP3.70
Rot. Bonds6

About 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol

2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol (PubChem CID 102228821) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol
PubChem CID102228821
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN2CN(Cc3cc(OC)ccc3O)[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C23H30N2O4/c1-28-18-7-9-22(26)16(11-18)13-24-15-25(21-6-4-3-5-20(21)24)14-17-12-19(29-2)8-10-23(17)27/h7-12,20-21,26-27H,3-6,13-15H2,1-2H3/t20-,21+
InChIKeyRLTRKISDYKAIOT-OYRHEFFESA-N
XLogP3.70
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol with MolForge

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Related Compounds

4-methoxy-2-[(2-methylazepan-1-yl)methyl]phenol
CID 82980507
2-[[(3aS,7aR)-3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-tert-butylphenol
CID 102228826
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
4-methoxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981208
2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-4-methoxyphenol
CID 82974433
2-[(2,5-diethylpiperazin-1-yl)methyl]-4-methoxyphenol
CID 64977910
2-[(3-ethylpyrrolidin-1-yl)methyl]-4-methoxyphenol
CID 113351697
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
2-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-4-methoxyphenol
CID 55217645
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 82983035
4-methoxy-2-[(4-propylpiperazin-1-yl)methyl]phenol
CID 82975290
2-[(cyclopentyloxyamino)methyl]-4-methoxyphenol
CID 83229458

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol (CID 102228821) is 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol is COc1ccc(O)c(CN2CN(Cc3cc(OC)ccc3O)[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol?
The InChIKey is RLTRKISDYKAIOT-OYRHEFFESA-N. The full InChI is InChI=1S/C23H30N2O4/c1-28-18-7-9-22(26)16(11-18)13-24-15-25(21-6-4-3-5-20(21)24)14-17-12-19(29-2)8-10-23(17)27/h7-12,20-21,26-27H,3-6,13-15H2,1-2H3/t20-,21+.
What are the key properties of 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol?
2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol has a molecular weight of 398.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-methoxyphenol is sourced from PubChem (CID 102228821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).