methyl 2-[4-(butanoylamino)anilino]benzoate

C18H20N2O3 — CID 112988411

IUPACmethyl 2-[4-(butanoylamino)anilino]benzoate
SMILESCCCC(=O)Nc1ccc(Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C18H20N2O3/c1-3-6-17(21)20-14-11-9-13(10-12-14)19-16-8-5-4-7-15(16)18(22)23-2/h4-5,7-12,19H,3,6H2,1-2H3,(H,20,21)
InChIKeyYUWYZGQEIBICTC-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[4-(butanoylamino)anilino]benzoate

methyl 2-[4-(butanoylamino)anilino]benzoate (PubChem CID 112988411) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[4-(butanoylamino)anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(butanoylamino)anilino]benzoate
PubChem CID112988411
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 2-[4-(butanoylamino)anilino]benzoate
SMILESCCCC(=O)Nc1ccc(Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C18H20N2O3/c1-3-6-17(21)20-14-11-9-13(10-12-14)19-16-8-5-4-7-15(16)18(22)23-2/h4-5,7-12,19H,3,6H2,1-2H3,(H,20,21)
InChIKeyYUWYZGQEIBICTC-UHFFFAOYSA-N
XLogP3.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(2-phenylacetyl)amino]anilino]benzoate
CID 112988435
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112988412
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
N-[4-(2-methoxyanilino)phenyl]pentanamide
CID 112987324
methyl 2-[4-(butylsulfonylamino)anilino]benzoate
CID 112988467
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
methyl 2-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112988416
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109038974
N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17202756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(butanoylamino)anilino]benzoate?
The IUPAC name of methyl 2-[4-(butanoylamino)anilino]benzoate (CID 112988411) is methyl 2-[4-(butanoylamino)anilino]benzoate.
What is the SMILES notation for methyl 2-[4-(butanoylamino)anilino]benzoate?
The canonical SMILES for methyl 2-[4-(butanoylamino)anilino]benzoate is CCCC(=O)Nc1ccc(Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(butanoylamino)anilino]benzoate?
The InChIKey is YUWYZGQEIBICTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-6-17(21)20-14-11-9-13(10-12-14)19-16-8-5-4-7-15(16)18(22)23-2/h4-5,7-12,19H,3,6H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[4-(butanoylamino)anilino]benzoate?
methyl 2-[4-(butanoylamino)anilino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(butanoylamino)anilino]benzoate is sourced from PubChem (CID 112988411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).