N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide

C32H35FN4O6 — CID 173496733

IUPACN-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
SMILESCOc1ccc(CN(C)C(=O)C(=O)C=C(N)c2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2C)cc1OC
InChIInChI=1S/C32H35FN4O6/c1-20-5-7-24(35-31(39)22-14-23(33)16-25(15-22)37-9-11-43-12-10-37)17-26(20)27(34)18-28(38)32(40)36(2)19-21-6-8-29(41-3)30(13-21)42-4/h5-8,13-18H,9-12,19,34H2,1-4H3,(H,35,39)
InChIKeyGHUAQXNVIBSSID-UHFFFAOYSA-N
MW590.65 g/mol
LogP3.77
Rot. Bonds10

About N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide

N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide (PubChem CID 173496733) has the molecular formula C32H35FN4O6 and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
PubChem CID173496733
Molecular FormulaC32H35FN4O6
Molecular Weight590.65 g/mol
Exact Mass590.25
IUPAC NameN-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
SMILESCOc1ccc(CN(C)C(=O)C(=O)C=C(N)c2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2C)cc1OC
InChIInChI=1S/C32H35FN4O6/c1-20-5-7-24(35-31(39)22-14-23(33)16-25(15-22)37-9-11-43-12-10-37)17-26(20)27(34)18-28(38)32(40)36(2)19-21-6-8-29(41-3)30(13-21)42-4/h5-8,13-18H,9-12,19,34H2,1-4H3,(H,35,39)
InChIKeyGHUAQXNVIBSSID-UHFFFAOYSA-N
XLogP3.77
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[4-methyl-3-(oxolan-2-ylmethyl)phenyl]-5-morpholin-4-ylbenzamide
CID 91479903
3-fluoro-N-[4-methyl-3-[(2Z)-4-(2,2,3,3,3-pentafluoropropylamino)-3-phosphanylpenta-2,4-dienimidoyl]phenyl]-5-morpholin-4-ylbenzamide
CID 89347225
N-(3,4-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 1099911
N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 86759591
N'-(3,4-dimethoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891687
3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
CID 22594080
3,4-dimethoxy-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzamide
CID 112981431
3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide
CID 58780506
3-(4-fluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 27734751
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-[6-[cyclohexyl(methyl)amino]-3-pyridinyl]-5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylpyridine-3-carboxamide
CID 16665377

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The IUPAC name of N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide (CID 173496733) is N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The canonical SMILES for N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide is COc1ccc(CN(C)C(=O)C(=O)C=C(N)c2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2C)cc1OC.
What is the InChIKey of N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The InChIKey is GHUAQXNVIBSSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O6/c1-20-5-7-24(35-31(39)22-14-23(33)16-25(15-22)37-9-11-43-12-10-37)17-26(20)27(34)18-28(38)32(40)36(2)19-21-6-8-29(41-3)30(13-21)42-4/h5-8,13-18H,9-12,19,34H2,1-4H3,(H,35,39).
What are the key properties of N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide has a molecular weight of 590.65 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 173496733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).