2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid

C26H28N2O3 — CID 69497331

IUPAC2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid
SMILESCCN(CC)C(C)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H28N2O3/c1-4-28(5-2)18(3)24-17-22(15-16-23(24)26(30)31)27-25(29)21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-18H,4-5H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyNGQLRAPOAREMDA-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.71
Rot. Bonds8

About 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid

2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid (PubChem CID 69497331) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid
PubChem CID69497331
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid
SMILESCCN(CC)C(C)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H28N2O3/c1-4-28(5-2)18(3)24-17-22(15-16-23(24)26(30)31)27-25(29)21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-18H,4-5H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyNGQLRAPOAREMDA-UHFFFAOYSA-N
XLogP5.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(4-phenylbenzoyl)amino]benzoic acid
CID 28668403
2-(dimethylamino)-N,N-diethyl-5-[(4-phenylbenzoyl)amino]benzamide
CID 7125440
N-[3-(2-methylpropanoylamino)phenyl]-4-phenylbenzamide
CID 1332956
N-(3-ethoxyphenyl)-4-phenylbenzamide
CID 849227
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-4-phenylbenzamide
CID 2162899
N,N-diethyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3374189
N-[3-(1-hydroxyethyl)phenyl]-4-phenylbenzamide
CID 18552677
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
N-naphthalen-2-yl-4-phenylbenzamide
CID 1228216
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-phenylbenzamide
CID 17229715
3-[(4-phenylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197336
N-[4-(N-phenylanilino)phenyl]-4-[4-[[4-(N-phenylanilino)phenyl]carbamoyl]phenyl]benzamide
CID 122397801

Frequently Asked Questions

What is the IUPAC name of 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid (CID 69497331) is 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid is CCN(CC)C(C)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid?
The InChIKey is NGQLRAPOAREMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-28(5-2)18(3)24-17-22(15-16-23(24)26(30)31)27-25(29)21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-18H,4-5H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid?
2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid has a molecular weight of 416.52 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 69497331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).