2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C20H23ClN2O4 — CID 78797095

IUPAC2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H23ClN2O4/c1-12(2)18(23-19(26)14-5-3-4-6-15(14)21)20(27)22-10-9-13-7-8-16(24)17(25)11-13/h3-8,11-12,18,24-25H,9-10H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyKOBNDNGYXSEVDX-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.86
Rot. Bonds7

About 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 78797095) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID78797095
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H23ClN2O4/c1-12(2)18(23-19(26)14-5-3-4-6-15(14)21)20(27)22-10-9-13-7-8-16(24)17(25)11-13/h3-8,11-12,18,24-25H,9-10H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyKOBNDNGYXSEVDX-UHFFFAOYSA-N
XLogP2.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.86
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

2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 55328923
N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78797273
4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112771440
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78796642
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
2-chloro-N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 9269951
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 78797095) is 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is KOBNDNGYXSEVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-12(2)18(23-19(26)14-5-3-4-6-15(14)21)20(27)22-10-9-13-7-8-16(24)17(25)11-13/h3-8,11-12,18,24-25H,9-10H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 390.87 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 78797095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).