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

C21H25ClN2O4 — CID 78796642

IUPAC4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H25ClN2O4/c1-3-13(2)19(24-20(27)15-5-7-16(22)8-6-15)21(28)23-11-10-14-4-9-17(25)18(26)12-14/h4-9,12-13,19,25-26H,3,10-11H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyPJKNCVQFAFIVGD-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.25
Rot. Bonds8

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

4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 78796642) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID78796642
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H25ClN2O4/c1-3-13(2)19(24-20(27)15-5-7-16(22)8-6-15)21(28)23-11-10-14-4-9-17(25)18(26)12-14/h4-9,12-13,19,25-26H,3,10-11H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyPJKNCVQFAFIVGD-UHFFFAOYSA-N
XLogP3.25
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.25
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

4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112771440
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
4-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119504568
2-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 119171288
4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24539398
2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 78797095
4-chloro-N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(propylamino)ethyl]amino]pentan-2-yl]benzamide
CID 35352443
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119548107
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 78796642) is 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is PJKNCVQFAFIVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-3-13(2)19(24-20(27)15-5-7-16(22)8-6-15)21(28)23-11-10-14-4-9-17(25)18(26)12-14/h4-9,12-13,19,25-26H,3,10-11H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 404.89 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 78796642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).