4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid

C18H20N2O3 — CID 10757480

IUPAC4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid
SMILESCNc1cccc(C(=O)Nc2ccc(CCCC(=O)O)cc2)c1
InChIInChI=1S/C18H20N2O3/c1-19-16-6-3-5-14(12-16)18(23)20-15-10-8-13(9-11-15)4-2-7-17(21)22/h3,5-6,8-12,19H,2,4,7H2,1H3,(H,20,23)(H,21,22)
InChIKeyLTQRGLTYRSODOG-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.39
Rot. Bonds7

About 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid

4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid (PubChem CID 10757480) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid
PubChem CID10757480
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid
SMILESCNc1cccc(C(=O)Nc2ccc(CCCC(=O)O)cc2)c1
InChIInChI=1S/C18H20N2O3/c1-19-16-6-3-5-14(12-16)18(23)20-15-10-8-13(9-11-15)4-2-7-17(21)22/h3,5-6,8-12,19H,2,4,7H2,1H3,(H,20,23)(H,21,22)
InChIKeyLTQRGLTYRSODOG-UHFFFAOYSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid (CID 10757480) is 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid is CNc1cccc(C(=O)Nc2ccc(CCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid?
The InChIKey is LTQRGLTYRSODOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-19-16-6-3-5-14(12-16)18(23)20-15-10-8-13(9-11-15)4-2-7-17(21)22/h3,5-6,8-12,19H,2,4,7H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid?
4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(methylamino)benzoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 10757480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).