3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide

C19H23NO5 — CID 112522401

IUPAC3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Cc2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C19H23NO5/c1-12(8-13-4-6-15(21)16(22)9-13)19(23)20-11-14-5-7-17(24-2)18(10-14)25-3/h4-7,9-10,12,21-22H,8,11H2,1-3H3,(H,20,23)
InChIKeyNVETWOSEKHPERA-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.61
Rot. Bonds7

About 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide

3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide (PubChem CID 112522401) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
PubChem CID112522401
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Cc2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C19H23NO5/c1-12(8-13-4-6-15(21)16(22)9-13)19(23)20-11-14-5-7-17(24-2)18(10-14)25-3/h4-7,9-10,12,21-22H,8,11H2,1-3H3,(H,20,23)
InChIKeyNVETWOSEKHPERA-UHFFFAOYSA-N
XLogP2.61
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
3-(3,4-dimethoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 112522253
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
3-(3,4-dihydroxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 112529616
3-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-1-methylurea
CID 52510628
2-(benzhydrylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46631034
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxypropanamide
CID 106111327
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide (CID 112522401) is 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide is COc1ccc(CNC(=O)C(C)Cc2ccc(O)c(O)c2)cc1OC.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide?
The InChIKey is NVETWOSEKHPERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-12(8-13-4-6-15(21)16(22)9-13)19(23)20-11-14-5-7-17(24-2)18(10-14)25-3/h4-7,9-10,12,21-22H,8,11H2,1-3H3,(H,20,23).
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide?
3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide has a molecular weight of 345.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 112522401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).