N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide

C32H30N4O6 — CID 58587415

IUPACN-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
SMILESCOc1ccc(Oc2cc(NC(=O)Nc3ccc(C#N)cc3)c(O)cc2NC(=O)C(C)Oc2ccc(C)cc2C)cc1
InChIInChI=1S/C32H30N4O6/c1-19-5-14-29(20(2)15-19)41-21(3)31(38)35-27-16-28(37)26(17-30(27)42-25-12-10-24(40-4)11-13-25)36-32(39)34-23-8-6-22(18-33)7-9-23/h5-17,21,37H,1-4H3,(H,35,38)(H2,34,36,39)
InChIKeyQNTBJOZGAIBCJG-UHFFFAOYSA-N
MW566.61 g/mol
LogP6.73
Rot. Bonds9

About N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide

N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide (PubChem CID 58587415) has the molecular formula C32H30N4O6 and a molecular weight of 566.61 g/mol. Its IUPAC name is N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
PubChem CID58587415
Molecular FormulaC32H30N4O6
Molecular Weight566.61 g/mol
Exact Mass566.22
IUPAC NameN-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
SMILESCOc1ccc(Oc2cc(NC(=O)Nc3ccc(C#N)cc3)c(O)cc2NC(=O)C(C)Oc2ccc(C)cc2C)cc1
InChIInChI=1S/C32H30N4O6/c1-19-5-14-29(20(2)15-19)41-21(3)31(38)35-27-16-28(37)26(17-30(27)42-25-12-10-24(40-4)11-13-25)36-32(39)34-23-8-6-22(18-33)7-9-23/h5-17,21,37H,1-4H3,(H,35,38)(H2,34,36,39)
InChIKeyQNTBJOZGAIBCJG-UHFFFAOYSA-N
XLogP6.73
TPSA141.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 22085894
N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide
CID 20703013
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 8976528
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(4-ethoxyphenyl)propanamide
CID 8978421
(2S)-N-(5-chloro-2-phenoxyphenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 9172968
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-cyanophenyl)propanamide
CID 8976802
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814705
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814707
(2R)-2-(2,4-dimethylphenoxy)-N-(4-iodophenyl)propanamide
CID 1019958
2-(2,5-dimethylphenoxy)-N-[4-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenoxy]phenyl]propanamide
CID 4945102
(2R)-2-(4-cyano-2-ethoxyphenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 8939166
(2R)-N-(4-chlorophenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7757420

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide?
The IUPAC name of N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide (CID 58587415) is N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide?
The canonical SMILES for N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide is COc1ccc(Oc2cc(NC(=O)Nc3ccc(C#N)cc3)c(O)cc2NC(=O)C(C)Oc2ccc(C)cc2C)cc1.
What is the InChIKey of N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide?
The InChIKey is QNTBJOZGAIBCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O6/c1-19-5-14-29(20(2)15-19)41-21(3)31(38)35-27-16-28(37)26(17-30(27)42-25-12-10-24(40-4)11-13-25)36-32(39)34-23-8-6-22(18-33)7-9-23/h5-17,21,37H,1-4H3,(H,35,38)(H2,34,36,39).
What are the key properties of N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide?
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide has a molecular weight of 566.61 g/mol, XLogP of 6.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 58587415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).