N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide

C24H24I2N4O4 — CID 87954563

IUPACN-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide
SMILESN#CN(C(=O)C(CNC(=O)c1ccc(N2CCOCC2)cc1)c1cc(I)c(O)c(I)c1)C1CC1
InChIInChI=1S/C24H24I2N4O4/c25-20-11-16(12-21(26)22(20)31)19(24(33)30(14-27)18-5-6-18)13-28-23(32)15-1-3-17(4-2-15)29-7-9-34-10-8-29/h1-4,11-12,18-19,31H,5-10,13H2,(H,28,32)
InChIKeyPWAYWHIUDZUETE-UHFFFAOYSA-N
MW686.29 g/mol
LogP3.42
Rot. Bonds7

About N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide

N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide (PubChem CID 87954563) has the molecular formula C24H24I2N4O4 and a molecular weight of 686.29 g/mol. Its IUPAC name is N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide
PubChem CID87954563
Molecular FormulaC24H24I2N4O4
Molecular Weight686.29 g/mol
Exact Mass685.99
IUPAC NameN-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide
SMILESN#CN(C(=O)C(CNC(=O)c1ccc(N2CCOCC2)cc1)c1cc(I)c(O)c(I)c1)C1CC1
InChIInChI=1S/C24H24I2N4O4/c25-20-11-16(12-21(26)22(20)31)19(24(33)30(14-27)18-5-6-18)13-28-23(32)15-1-3-17(4-2-15)29-7-9-34-10-8-29/h1-4,11-12,18-19,31H,5-10,13H2,(H,28,32)
InChIKeyPWAYWHIUDZUETE-UHFFFAOYSA-N
XLogP3.42
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.29
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
CID 11671169
N-(2,2-dimethylpropyl)-4-morpholin-4-ylbenzamide
CID 110474046
N-[(2R)-2-hydroxy-3-phenylpropyl]-4-morpholin-4-ylbenzamide
CID 95327413
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 118400939
N-[3-(cyanomethylamino)-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-(trifluoromethoxy)benzamide
CID 87967048
N-butan-2-yl-4-morpholin-4-ylbenzamide
CID 47147969
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 110406768
N-cyclopentyl-N-methyl-4-morpholin-4-ylbenzamide
CID 43910092
2-cyano-N-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]acetamide
CID 84580719
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
N,N-dimethyl-4-[(4-morpholin-4-ylbenzoyl)amino]benzamide
CID 70703870
4-morpholin-4-yl-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
CID 138035822

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide (CID 87954563) is N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide is N#CN(C(=O)C(CNC(=O)c1ccc(N2CCOCC2)cc1)c1cc(I)c(O)c(I)c1)C1CC1.
What is the InChIKey of N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide?
The InChIKey is PWAYWHIUDZUETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24I2N4O4/c25-20-11-16(12-21(26)22(20)31)19(24(33)30(14-27)18-5-6-18)13-28-23(32)15-1-3-17(4-2-15)29-7-9-34-10-8-29/h1-4,11-12,18-19,31H,5-10,13H2,(H,28,32).
What are the key properties of N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide?
N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide has a molecular weight of 686.29 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 87954563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).