methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate

C17H20N2O2 — CID 50854253

IUPACmethyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2ccn(C(C)C)c2)c1C
InChIInChI=1S/C17H20N2O2/c1-12(2)19-9-8-14(11-19)10-18-16-7-5-6-15(13(16)3)17(20)21-4/h5-12H,1-4H3/b18-10+
InChIKeyDCFYMCVWPWYFEM-VCHYOVAHSA-N
MW284.36 g/mol
LogP3.91
Rot. Bonds4

About methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate

methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate (PubChem CID 50854253) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate
PubChem CID50854253
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2ccn(C(C)C)c2)c1C
InChIInChI=1S/C17H20N2O2/c1-12(2)19-9-8-14(11-19)10-18-16-7-5-6-15(13(16)3)17(20)21-4/h5-12H,1-4H3/b18-10+
InChIKeyDCFYMCVWPWYFEM-VCHYOVAHSA-N
XLogP3.91
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.91
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-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate (CID 50854253) is methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate is COC(=O)c1cccc(/N=C/c2ccn(C(C)C)c2)c1C.
What is the InChIKey of methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate?
The InChIKey is DCFYMCVWPWYFEM-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12(2)19-9-8-14(11-19)10-18-16-7-5-6-15(13(16)3)17(20)21-4/h5-12H,1-4H3/b18-10+.
What are the key properties of methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate?
methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 50854253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).