2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid

C25H23NO3 — CID 162655235

IUPAC2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(C(=O)CC2CC2)c2ccccc2)cc1
InChIInChI=1S/C25H23NO3/c27-24(16-18-10-11-18)26(21-6-2-1-3-7-21)17-19-12-14-20(15-13-19)22-8-4-5-9-23(22)25(28)29/h1-9,12-15,18H,10-11,16-17H2,(H,28,29)
InChIKeyKELQDDVYXNMXER-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.39
Rot. Bonds7

About 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid

2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid (PubChem CID 162655235) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid
PubChem CID162655235
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(C(=O)CC2CC2)c2ccccc2)cc1
InChIInChI=1S/C25H23NO3/c27-24(16-18-10-11-18)26(21-6-2-1-3-7-21)17-19-12-14-20(15-13-19)22-8-4-5-9-23(22)25(28)29/h1-9,12-15,18H,10-11,16-17H2,(H,28,29)
InChIKeyKELQDDVYXNMXER-UHFFFAOYSA-N
XLogP5.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid (CID 162655235) is 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(C(=O)CC2CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid?
The InChIKey is KELQDDVYXNMXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c27-24(16-18-10-11-18)26(21-6-2-1-3-7-21)17-19-12-14-20(15-13-19)22-8-4-5-9-23(22)25(28)29/h1-9,12-15,18H,10-11,16-17H2,(H,28,29).
What are the key properties of 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid?
2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid has a molecular weight of 385.46 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162655235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).