2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline

C28H33FN4 — CID 167271690

IUPAC2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline
SMILESC=C(C)N(C)c1ccc(F)cc1/C(=N\NC)N1CCCc2c(C#CC3(CC)CC3)cccc21
InChIInChI=1S/C28H33FN4/c1-6-28(16-17-28)15-14-21-9-7-11-26-23(21)10-8-18-33(26)27(31-30-4)24-19-22(29)12-13-25(24)32(5)20(2)3/h7,9,11-13,19,30H,2,6,8,10,16-18H2,1,3-5H3/b31-27+
InChIKeyCSIZMCXGNODCDX-TVKQRKNISA-N
MW444.60 g/mol
LogP5.67
Rot. Bonds5

About 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline

2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline (PubChem CID 167271690) has the molecular formula C28H33FN4 and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline
PubChem CID167271690
Molecular FormulaC28H33FN4
Molecular Weight444.60 g/mol
Exact Mass444.27
IUPAC Name2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline
SMILESC=C(C)N(C)c1ccc(F)cc1/C(=N\NC)N1CCCc2c(C#CC3(CC)CC3)cccc21
InChIInChI=1S/C28H33FN4/c1-6-28(16-17-28)15-14-21-9-7-11-26-23(21)10-8-18-33(26)27(31-30-4)24-19-22(29)12-13-25(24)32(5)20(2)3/h7,9,11-13,19,30H,2,6,8,10,16-18H2,1,3-5H3/b31-27+
InChIKeyCSIZMCXGNODCDX-TVKQRKNISA-N
XLogP5.67
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline?
The IUPAC name of 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline (CID 167271690) is 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline.
What is the SMILES notation for 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline?
The canonical SMILES for 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline is C=C(C)N(C)c1ccc(F)cc1/C(=N\NC)N1CCCc2c(C#CC3(CC)CC3)cccc21.
What is the InChIKey of 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline?
The InChIKey is CSIZMCXGNODCDX-TVKQRKNISA-N. The full InChI is InChI=1S/C28H33FN4/c1-6-28(16-17-28)15-14-21-9-7-11-26-23(21)10-8-18-33(26)27(31-30-4)24-19-22(29)12-13-25(24)32(5)20(2)3/h7,9,11-13,19,30H,2,6,8,10,16-18H2,1,3-5H3/b31-27+.
What are the key properties of 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline?
2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline has a molecular weight of 444.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline is sourced from PubChem (CID 167271690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).