N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide

C19H29FN2O3 — CID 174074324

IUPACN-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide
SMILESCCc1c(C)c(F)cc(NC)c1CCCNC(=O)C(CO)=C(C)OC
InChIInChI=1S/C19H29FN2O3/c1-6-14-12(2)17(20)10-18(21-4)15(14)8-7-9-22-19(24)16(11-23)13(3)25-5/h10,21,23H,6-9,11H2,1-5H3,(H,22,24)
InChIKeyFOMRJOZQKXMSTP-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.70
Rot. Bonds9

About N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide

N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide (PubChem CID 174074324) has the molecular formula C19H29FN2O3 and a molecular weight of 352.45 g/mol. Its IUPAC name is N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide.

Molecular Properties

Compound NameN-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide
PubChem CID174074324
Molecular FormulaC19H29FN2O3
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC NameN-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide
SMILESCCc1c(C)c(F)cc(NC)c1CCCNC(=O)C(CO)=C(C)OC
InChIInChI=1S/C19H29FN2O3/c1-6-14-12(2)17(20)10-18(21-4)15(14)8-7-9-22-19(24)16(11-23)13(3)25-5/h10,21,23H,6-9,11H2,1-5H3,(H,22,24)
InChIKeyFOMRJOZQKXMSTP-UHFFFAOYSA-N
XLogP2.70
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide?
The IUPAC name of N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide (CID 174074324) is N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide.
What is the SMILES notation for N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide?
The canonical SMILES for N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide is CCc1c(C)c(F)cc(NC)c1CCCNC(=O)C(CO)=C(C)OC.
What is the InChIKey of N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide?
The InChIKey is FOMRJOZQKXMSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O3/c1-6-14-12(2)17(20)10-18(21-4)15(14)8-7-9-22-19(24)16(11-23)13(3)25-5/h10,21,23H,6-9,11H2,1-5H3,(H,22,24).
What are the key properties of N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide?
N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide has a molecular weight of 352.45 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]-2-(hydroxymethyl)-3-methoxybut-2-enamide is sourced from PubChem (CID 174074324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).