N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide

C29H37FN4O6 — CID 143223800

IUPACN-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide
SMILESC=CN(C(=O)/C=C\C)c1ccc(NC=O)c(F)c1.CN(CC(O)CO)C(=O)C1CC1.Cc1ccc(NC=O)cc1
InChIInChI=1S/C13H13FN2O2.C8H15NO3.C8H9NO/c1-3-5-13(18)16(4-2)10-6-7-12(15-9-17)11(14)8-10;1-9(4-7(11)5-10)8(12)6-2-3-6;1-7-2-4-8(5-3-7)9-6-10/h3-9H,2H2,1H3,(H,15,17);6-7,10-11H,2-5H2,1H3;2-6H,1H3,(H,9,10)/b5-3-;;
InChIKeyPRPABYUNNMOVFI-ORIPCLHRSA-N
MW556.64 g/mol
LogP3.22
Rot. Bonds11

About N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide

N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide (PubChem CID 143223800) has the molecular formula C29H37FN4O6 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide
PubChem CID143223800
Molecular FormulaC29H37FN4O6
Molecular Weight556.64 g/mol
Exact Mass556.27
IUPAC NameN-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide
SMILESC=CN(C(=O)/C=C\C)c1ccc(NC=O)c(F)c1.CN(CC(O)CO)C(=O)C1CC1.Cc1ccc(NC=O)cc1
InChIInChI=1S/C13H13FN2O2.C8H15NO3.C8H9NO/c1-3-5-13(18)16(4-2)10-6-7-12(15-9-17)11(14)8-10;1-9(4-7(11)5-10)8(12)6-2-3-6;1-7-2-4-8(5-3-7)9-6-10/h3-9H,2H2,1H3,(H,15,17);6-7,10-11H,2-5H2,1H3;2-6H,1H3,(H,9,10)/b5-3-;;
InChIKeyPRPABYUNNMOVFI-ORIPCLHRSA-N
XLogP3.22
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide (CID 143223800) is N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide is C=CN(C(=O)/C=C\C)c1ccc(NC=O)c(F)c1.CN(CC(O)CO)C(=O)C1CC1.Cc1ccc(NC=O)cc1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide?
The InChIKey is PRPABYUNNMOVFI-ORIPCLHRSA-N. The full InChI is InChI=1S/C13H13FN2O2.C8H15NO3.C8H9NO/c1-3-5-13(18)16(4-2)10-6-7-12(15-9-17)11(14)8-10;1-9(4-7(11)5-10)8(12)6-2-3-6;1-7-2-4-8(5-3-7)9-6-10/h3-9H,2H2,1H3,(H,15,17);6-7,10-11H,2-5H2,1H3;2-6H,1H3,(H,9,10)/b5-3-;;.
What are the key properties of N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide?
N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide has a molecular weight of 556.64 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-N-methylcyclopropanecarboxamide;(Z)-N-ethenyl-N-(3-fluoro-4-formamidophenyl)but-2-enamide;N-(4-methylphenyl)formamide is sourced from PubChem (CID 143223800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).