methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate

C19H21NO3 — CID 3034267

IUPACmethyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C19H21NO3/c1-14(12-15-8-10-16(22-2)11-9-15)13-20-18-7-5-4-6-17(18)19(21)23-3/h4-11,13-14H,12H2,1-3H3/b20-13+
InChIKeyDCVGBQPSFNIPPI-DEDYPNTBSA-N
MW311.38 g/mol
LogP4.06
Rot. Bonds6

About methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate

methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate (PubChem CID 3034267) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate
PubChem CID3034267
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C19H21NO3/c1-14(12-15-8-10-16(22-2)11-9-15)13-20-18-7-5-4-6-17(18)19(21)23-3/h4-11,13-14H,12H2,1-3H3/b20-13+
InChIKeyDCVGBQPSFNIPPI-DEDYPNTBSA-N
XLogP4.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate (CID 3034267) is methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate is COC(=O)c1ccccc1/N=C/C(C)Cc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate?
The InChIKey is DCVGBQPSFNIPPI-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14(12-15-8-10-16(22-2)11-9-15)13-20-18-7-5-4-6-17(18)19(21)23-3/h4-11,13-14H,12H2,1-3H3/b20-13+.
What are the key properties of methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate?
methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate has a molecular weight of 311.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate is sourced from PubChem (CID 3034267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).