N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide

C20H27FN2O2 — CID 139456009

IUPACN-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide
SMILESC=C(CO)C(=O)N(C)C/C(C)=C1\CCCc2c(C)c(F)cc(NC)c21
InChIInChI=1S/C20H27FN2O2/c1-12(10-23(5)20(25)13(2)11-24)15-7-6-8-16-14(3)17(21)9-18(22-4)19(15)16/h9,22,24H,2,6-8,10-11H2,1,3-5H3/b15-12+
InChIKeyQLULDGJEBCULQY-NTCAYCPXSA-N
MW346.45 g/mol
LogP3.29
Rot. Bonds5

About N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide

N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide (PubChem CID 139456009) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide
PubChem CID139456009
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC NameN-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide
SMILESC=C(CO)C(=O)N(C)C/C(C)=C1\CCCc2c(C)c(F)cc(NC)c21
InChIInChI=1S/C20H27FN2O2/c1-12(10-23(5)20(25)13(2)11-24)15-7-6-8-16-14(3)17(21)9-18(22-4)19(15)16/h9,22,24H,2,6-8,10-11H2,1,3-5H3/b15-12+
InChIKeyQLULDGJEBCULQY-NTCAYCPXSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide?
The IUPAC name of N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide (CID 139456009) is N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide.
What is the SMILES notation for N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide?
The canonical SMILES for N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide is C=C(CO)C(=O)N(C)C/C(C)=C1\CCCc2c(C)c(F)cc(NC)c21.
What is the InChIKey of N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide?
The InChIKey is QLULDGJEBCULQY-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-12(10-23(5)20(25)13(2)11-24)15-7-6-8-16-14(3)17(21)9-18(22-4)19(15)16/h9,22,24H,2,6-8,10-11H2,1,3-5H3/b15-12+.
What are the key properties of N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide?
N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide has a molecular weight of 346.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 139456009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).