N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide

C21H23ClN4O3 — CID 22950647

IUPACN-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide
SMILESCCCCC(C)C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-3-4-5-13(2)20(28)25-17-11-19(27)18(10-16(17)22)26-21(29)24-15-8-6-14(12-23)7-9-15/h6-11,13,27H,3-5H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyZUMFHXWIVCQADD-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.33
Rot. Bonds7

About N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide

N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide (PubChem CID 22950647) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide
PubChem CID22950647
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide
SMILESCCCCC(C)C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-3-4-5-13(2)20(28)25-17-11-19(27)18(10-16(17)22)26-21(29)24-15-8-6-14(12-23)7-9-15/h6-11,13,27H,3-5H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyZUMFHXWIVCQADD-UHFFFAOYSA-N
XLogP5.33
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide
CID 71158602
N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide
CID 22967826
1-(4-amino-5-chloro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea
CID 14548767
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
6-amino-N-(4-cyanophenyl)-2-methylheptanamide
CID 65293297
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 22085894
1-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)urea
CID 107808212
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
CID 22955856
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
1-(4-cyanophenyl)-3-(2-ethylphenyl)urea
CID 108991489
5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686832

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide?
The IUPAC name of N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide (CID 22950647) is N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide.
What is the SMILES notation for N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide?
The canonical SMILES for N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide is CCCCC(C)C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide?
The InChIKey is ZUMFHXWIVCQADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-3-4-5-13(2)20(28)25-17-11-19(27)18(10-16(17)22)26-21(29)24-15-8-6-14(12-23)7-9-15/h6-11,13,27H,3-5H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide?
N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide has a molecular weight of 414.89 g/mol, XLogP of 5.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide is sourced from PubChem (CID 22950647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).