1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea

C23H27FN4O2 — CID 50867343

IUPAC1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
SMILESCCN1c2cc(F)c(/C=N/NC(=O)Nc3ccccc3OC)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H27FN4O2/c1-6-28-20-12-18(24)16(11-17(20)15(2)13-23(28,3)4)14-25-27-22(29)26-19-9-7-8-10-21(19)30-5/h7-14H,6H2,1-5H3,(H2,26,27,29)/b25-14+
InChIKeyHQJLGNCIFGXDHU-AFUMVMLFSA-N
MW410.49 g/mol
LogP5.01
Rot. Bonds5

About 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea

1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea (PubChem CID 50867343) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
PubChem CID50867343
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
SMILESCCN1c2cc(F)c(/C=N/NC(=O)Nc3ccccc3OC)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H27FN4O2/c1-6-28-20-12-18(24)16(11-17(20)15(2)13-23(28,3)4)14-25-27-22(29)26-19-9-7-8-10-21(19)30-5/h7-14H,6H2,1-5H3,(H2,26,27,29)/b25-14+
InChIKeyHQJLGNCIFGXDHU-AFUMVMLFSA-N
XLogP5.01
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methoxyphenyl)-3-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]urea
CID 50868604
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
CID 50861519
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 50867457
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea
CID 50867465
N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]pyridine-4-carboxamide
CID 50867469
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50867546
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
CID 50867527
2-(2-chlorophenoxy)-N-[(E)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide
CID 50867784
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50869212
1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)methanimine
CID 50867508
N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 50866711

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea (CID 50867343) is 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea is CCN1c2cc(F)c(/C=N/NC(=O)Nc3ccccc3OC)cc2C(C)=CC1(C)C.
What is the InChIKey of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea?
The InChIKey is HQJLGNCIFGXDHU-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-6-28-20-12-18(24)16(11-17(20)15(2)13-23(28,3)4)14-25-27-22(29)26-19-9-7-8-10-21(19)30-5/h7-14H,6H2,1-5H3,(H2,26,27,29)/b25-14+.
What are the key properties of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea?
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea has a molecular weight of 410.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 50867343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).