methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C20H27N3O3 — CID 163617369

About methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 163617369) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 163617369
• Molecular Formula: C20H27N3O3
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.21
• IUPAC Name: methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: C=N/C=C(\CN)c1ccc2c(c1OC1CCC1)CCC(C)N2C(=O)OC
• InChI: InChI=1S/C20H27N3O3/c1-13-7-8-17-18(23(13)20(24)25-3)10-9-16(14(11-21)12-22-2)19(17)26-15-5-4-6-15/h9-10,12-13,15H,2,4-8,11,21H2,1,3H3/b14-12+
• InChIKey: HLDAHKHXTRFLHL-WYMLVPIESA-N
• XLogP: 3.53
• TPSA: 77.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 163617369) is methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is C=N/C=C(\CN)c1ccc2c(c1OC1CCC1)CCC(C)N2C(=O)OC.

What is the InChIKey of methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is HLDAHKHXTRFLHL-WYMLVPIESA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-7-8-17-18(23(13)20(24)25-3)10-9-16(14(11-21)12-22-2)19(17)26-15-5-4-6-15/h9-10,12-13,15H,2,4-8,11,21H2,1,3H3/b14-12+.

What are the key properties of methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 163617369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).