butanimidoyl 4-(dimethylamino)benzoate

C13H18N2O2 — CID 138651080

IUPACbutanimidoyl 4-(dimethylamino)benzoate
SMILES[H]/N=C(\CCC)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H18N2O2/c1-4-5-12(14)17-13(16)10-6-8-11(9-7-10)15(2)3/h6-9,14H,4-5H2,1-3H3/b14-12+
InChIKeyRPPLRZXKGVLCQD-WYMLVPIESA-N
MW234.30 g/mol
LogP2.69
Rot. Bonds4

About butanimidoyl 4-(dimethylamino)benzoate

butanimidoyl 4-(dimethylamino)benzoate (PubChem CID 138651080) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is butanimidoyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Namebutanimidoyl 4-(dimethylamino)benzoate
PubChem CID138651080
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebutanimidoyl 4-(dimethylamino)benzoate
SMILES[H]/N=C(\CCC)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H18N2O2/c1-4-5-12(14)17-13(16)10-6-8-11(9-7-10)15(2)3/h6-9,14H,4-5H2,1-3H3/b14-12+
InChIKeyRPPLRZXKGVLCQD-WYMLVPIESA-N
XLogP2.69
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanimidoyl 4-(dimethylamino)benzoate?
The IUPAC name of butanimidoyl 4-(dimethylamino)benzoate (CID 138651080) is butanimidoyl 4-(dimethylamino)benzoate.
What is the SMILES notation for butanimidoyl 4-(dimethylamino)benzoate?
The canonical SMILES for butanimidoyl 4-(dimethylamino)benzoate is [H]/N=C(\CCC)OC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of butanimidoyl 4-(dimethylamino)benzoate?
The InChIKey is RPPLRZXKGVLCQD-WYMLVPIESA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-5-12(14)17-13(16)10-6-8-11(9-7-10)15(2)3/h6-9,14H,4-5H2,1-3H3/b14-12+.
What are the key properties of butanimidoyl 4-(dimethylamino)benzoate?
butanimidoyl 4-(dimethylamino)benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanimidoyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 138651080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).