2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid

C23H22N2O3 — CID 71339096

IUPAC2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid
SMILESCN(C)c1ccc(CNc2ccc(C(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O3/c1-25(2)19-13-7-16(8-14-19)15-24-18-11-9-17(10-12-18)22(26)20-5-3-4-6-21(20)23(27)28/h3-14,24H,15H2,1-2H3,(H,27,28)
InChIKeyCRDNKERJXQDIDL-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.29
Rot. Bonds7

About 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid

2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid (PubChem CID 71339096) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid
PubChem CID71339096
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid
SMILESCN(C)c1ccc(CNc2ccc(C(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O3/c1-25(2)19-13-7-16(8-14-19)15-24-18-11-9-17(10-12-18)22(26)20-5-3-4-6-21(20)23(27)28/h3-14,24H,15H2,1-2H3,(H,27,28)
InChIKeyCRDNKERJXQDIDL-UHFFFAOYSA-N
XLogP4.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)anilino]methyl]-N-methylbenzamide
CID 60985488
[4-(benzylamino)phenyl]-phenylmethanone
CID 11208443
2-[4-[[4-(dimethylamino)phenyl]methylamino]phenyl]acetamide
CID 43724056
2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
1-N-[(4-ethylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 927227
2-benzoyl-5-(dimethylamino)benzoic acid
CID 19812381
3-[[4-(dimethylamino)phenyl]methylamino]-N-methylbenzamide
CID 28650216
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
5-(benzylamino)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109188090
2-[[4-(dimethylamino)benzoyl]-methylamino]benzoic acid
CID 43823080

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid?
The IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid (CID 71339096) is 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid is CN(C)c1ccc(CNc2ccc(C(=O)c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid?
The InChIKey is CRDNKERJXQDIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-25(2)19-13-7-16(8-14-19)15-24-18-11-9-17(10-12-18)22(26)20-5-3-4-6-21(20)23(27)28/h3-14,24H,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid?
2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid has a molecular weight of 374.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid is sourced from PubChem (CID 71339096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).