methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate

C16H18N2O2 — CID 175059701

IUPACmethyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate
SMILESCOC(=O)C(/N=C/c1ccc2ncccc2c1)C(C)C
InChIInChI=1S/C16H18N2O2/c1-11(2)15(16(19)20-3)18-10-12-6-7-14-13(9-12)5-4-8-17-14/h4-11,15H,1-3H3/b18-10+
InChIKeyWRPRVJRFCVYMMR-VCHYOVAHSA-N
MW270.33 g/mol
LogP2.85
Rot. Bonds4

About methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate

methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate (PubChem CID 175059701) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate
PubChem CID175059701
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate
SMILESCOC(=O)C(/N=C/c1ccc2ncccc2c1)C(C)C
InChIInChI=1S/C16H18N2O2/c1-11(2)15(16(19)20-3)18-10-12-6-7-14-13(9-12)5-4-8-17-14/h4-11,15H,1-3H3/b18-10+
InChIKeyWRPRVJRFCVYMMR-VCHYOVAHSA-N
XLogP2.85
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 10377371
methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
CID 72956571
methyl 3-hydroxy-2-methyl-3-quinolin-6-ylpropanoate
CID 63971839
[(2R)-3-methyl-1-oxo-1-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]azanium;chloride;hydrochloride
CID 44664247
methyl 2-(quinolin-6-ylamino)propanoate
CID 66172945
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
methyl 2-methyl-4-oxo-4-quinolin-6-ylbutanoate
CID 63968055
methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate
CID 155551115
methyl (2S)-2-[(2-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 11482060
methyl 4-hydroxy-2-methyl-4-quinolin-6-ylbutanoate
CID 63969521
methyl 4-methyl-2-(quinoline-6-carbonylamino)pentanoate
CID 68954177
(E)-N-methyl-3-quinolin-6-ylprop-2-enamide
CID 143759585

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate (CID 175059701) is methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate is COC(=O)C(/N=C/c1ccc2ncccc2c1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate?
The InChIKey is WRPRVJRFCVYMMR-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(2)15(16(19)20-3)18-10-12-6-7-14-13(9-12)5-4-8-17-14/h4-11,15H,1-3H3/b18-10+.
What are the key properties of methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate?
methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate has a molecular weight of 270.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate is sourced from PubChem (CID 175059701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).