4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide

C22H22N2O4 — CID 10110195

IUPAC4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3ccccc3O)cc2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-27-20-12-11-17(13-21(20)28-2)23-14-15-7-9-16(10-8-15)22(26)24-18-5-3-4-6-19(18)25/h3-13,23,25H,14H2,1-2H3,(H,24,26)
InChIKeyBWIHVHAXBCNDLB-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.27
Rot. Bonds7

About 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide

4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide (PubChem CID 10110195) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
PubChem CID10110195
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3ccccc3O)cc2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-27-20-12-11-17(13-21(20)28-2)23-14-15-7-9-16(10-8-15)22(26)24-18-5-3-4-6-19(18)25/h3-13,23,25H,14H2,1-2H3,(H,24,26)
InChIKeyBWIHVHAXBCNDLB-UHFFFAOYSA-N
XLogP4.27
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 59736811
4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026
N-(4,5-difluoro-2-methylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
CID 142928445
2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 143099197
N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
CID 66893261
1-N-(3,4-dimethoxyphenyl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049317
4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide
CID 70810004
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
N-[3-(benzylamino)-4-methoxyphenyl]-4-phenylbenzamide
CID 90459882
N-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethylamino)benzamide
CID 119050113
3,4-dimethoxy-N-[4-(pyridin-4-ylmethylamino)phenyl]benzamide
CID 112983135
N-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]benzamide
CID 110602599

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide?
The IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide (CID 10110195) is 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide.
What is the SMILES notation for 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide?
The canonical SMILES for 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide is COc1ccc(NCc2ccc(C(=O)Nc3ccccc3O)cc2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide?
The InChIKey is BWIHVHAXBCNDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-20-12-11-17(13-21(20)28-2)23-14-15-7-9-16(10-8-15)22(26)24-18-5-3-4-6-19(18)25/h3-13,23,25H,14H2,1-2H3,(H,24,26).
What are the key properties of 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide?
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide has a molecular weight of 378.43 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide is sourced from PubChem (CID 10110195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).