3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide

C25H24N2O4 — CID 71174360

IUPAC3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)cc2C)c1
InChIInChI=1S/C25H24N2O4/c1-15-12-19(7-8-20(15)16-4-3-5-17(13-16)23(30)26-2)27-24(31)25(10-11-25)18-6-9-21(28)22(29)14-18/h3-9,12-14,28-29H,10-11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyBFFQOPFGCDCJOV-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.10
Rot. Bonds5

About 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide

3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide (PubChem CID 71174360) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide
PubChem CID71174360
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)cc2C)c1
InChIInChI=1S/C25H24N2O4/c1-15-12-19(7-8-20(15)16-4-3-5-17(13-16)23(30)26-2)27-24(31)25(10-11-25)18-6-9-21(28)22(29)14-18/h3-9,12-14,28-29H,10-11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyBFFQOPFGCDCJOV-UHFFFAOYSA-N
XLogP4.10
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[4-(3-chlorophenyl)-3-(trifluoromethyl)phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174092
1-(3,4-dihydroxyphenyl)-N-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 71174082
3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
CID 43000556
3-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methyl-3-pyridinyl]-N-methylbenzamide
CID 59166319
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 71174077
1-(1,3-benzodioxol-5-yl)-N-[3-methyl-4-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159905939
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 71174377
3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 71174148
N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174364
4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide
CID 71174352
[1-[4-fluoro-3-[3-(methylcarbamoyl)phenyl]phenyl]cyclopentyl]carbamic acid
CID 126715217
3-hydroxy-4-[3-(methylcarbamoyl)phenyl]benzoic acid
CID 53227053

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide (CID 71174360) is 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)cc2C)c1.
What is the InChIKey of 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide?
The InChIKey is BFFQOPFGCDCJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-12-19(7-8-20(15)16-4-3-5-17(13-16)23(30)26-2)27-24(31)25(10-11-25)18-6-9-21(28)22(29)14-18/h3-9,12-14,28-29H,10-11H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide?
3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide has a molecular weight of 416.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 71174360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).