N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide

C20H20ClN3O4 — CID 90498404

IUPACN'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
SMILESCOc1ccc(CC(C)(O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C20H20ClN3O4/c1-20(27,10-13-3-7-16(28-2)8-4-13)12-23-18(25)19(26)24-17-9-15(21)6-5-14(17)11-22/h3-9,27H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyUEWXALTZNHEMSH-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.27
Rot. Bonds6

About N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide

N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide (PubChem CID 90498404) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
PubChem CID90498404
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
SMILESCOc1ccc(CC(C)(O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C20H20ClN3O4/c1-20(27,10-13-3-7-16(28-2)8-4-13)12-23-18(25)19(26)24-17-9-15(21)6-5-14(17)11-22/h3-9,27H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyUEWXALTZNHEMSH-UHFFFAOYSA-N
XLogP2.27
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-N'-(2-methoxy-5-methylphenyl)oxamide
CID 90498386
N'-(4-ethylphenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
CID 90498368
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 71782080
N'-(2,5-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2989454
N'-(5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2274078
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
CID 71782092
N'-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 2213433
N'-(5-chloro-2-methoxyphenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide
CID 90523224
4-chloro-N-(2-cyano-5-methoxyphenyl)benzamide
CID 134868595
N-(5-chloro-2-cyanophenyl)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]acetamide
CID 134016940
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
N'-(5-chloro-2-cyanophenyl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)oxamide
CID 121170328

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide?
The IUPAC name of N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide (CID 90498404) is N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide is COc1ccc(CC(C)(O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide?
The InChIKey is UEWXALTZNHEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-20(27,10-13-3-7-16(28-2)8-4-13)12-23-18(25)19(26)24-17-9-15(21)6-5-14(17)11-22/h3-9,27H,10,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide?
N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide has a molecular weight of 401.85 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide is sourced from PubChem (CID 90498404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).