2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide

C48H72N6O4 — CID 123185463

IUPAC2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCCN(CCCCC(C)(C)OCCC(C)(C)NC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1)c1ccc(C=C(C#N)C(=O)NC(C)(C)CCOC(C)(C)C)cc1
InChIInChI=1S/C48H72N6O4/c1-13-29-54(42-24-20-38(21-25-42)34-40(36-50)43(55)51-46(7,8)27-31-57-45(4,5)6)30-17-16-26-48(11,12)58-32-28-47(9,10)52-44(56)39(35-49)33-37-18-22-41(23-19-37)53(14-2)15-3/h18-25,33-34H,13-17,26-32H2,1-12H3,(H,51,55)(H,52,56)
InChIKeyGKDDNDGPKIFUTL-UHFFFAOYSA-N
MW797.14 g/mol
LogP9.61
Rot. Bonds24

About 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide

2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide (PubChem CID 123185463) has the molecular formula C48H72N6O4 and a molecular weight of 797.14 g/mol. Its IUPAC name is 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide
PubChem CID123185463
Molecular FormulaC48H72N6O4
Molecular Weight797.14 g/mol
Exact Mass796.56
IUPAC Name2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCCN(CCCCC(C)(C)OCCC(C)(C)NC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1)c1ccc(C=C(C#N)C(=O)NC(C)(C)CCOC(C)(C)C)cc1
InChIInChI=1S/C48H72N6O4/c1-13-29-54(42-24-20-38(21-25-42)34-40(36-50)43(55)51-46(7,8)27-31-57-45(4,5)6)30-17-16-26-48(11,12)58-32-28-47(9,10)52-44(56)39(35-49)33-37-18-22-41(23-19-37)53(14-2)15-3/h18-25,33-34H,13-17,26-32H2,1-12H3,(H,51,55)(H,52,56)
InChIKeyGKDDNDGPKIFUTL-UHFFFAOYSA-N
XLogP9.61
TPSA130.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.14
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide with MolForge

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Related Compounds

2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 123218866
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane
CID 144928042
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 78055991
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123851126
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 6447564
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide (CID 123185463) is 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide is CCCN(CCCCC(C)(C)OCCC(C)(C)NC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1)c1ccc(C=C(C#N)C(=O)NC(C)(C)CCOC(C)(C)C)cc1.
What is the InChIKey of 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide?
The InChIKey is GKDDNDGPKIFUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N6O4/c1-13-29-54(42-24-20-38(21-25-42)34-40(36-50)43(55)51-46(7,8)27-31-57-45(4,5)6)30-17-16-26-48(11,12)58-32-28-47(9,10)52-44(56)39(35-49)33-37-18-22-41(23-19-37)53(14-2)15-3/h18-25,33-34H,13-17,26-32H2,1-12H3,(H,51,55)(H,52,56).
What are the key properties of 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide?
2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide has a molecular weight of 797.14 g/mol, XLogP of 9.61, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 123185463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).