4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid

C23H18N2O3 — CID 129118450

IUPAC4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1c2ccccc2cc2ccccc12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N2O3/c26-22(27)15-9-11-18(12-10-15)25-23(28)24-14-21-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)21/h1-13H,14H2,(H,26,27)(H2,24,25,28)
InChIKeySMEJPKRNBMOLSA-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.01
Rot. Bonds4

About 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid

4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid (PubChem CID 129118450) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid
PubChem CID129118450
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1c2ccccc2cc2ccccc12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N2O3/c26-22(27)15-9-11-18(12-10-15)25-23(28)24-14-21-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)21/h1-13H,14H2,(H,26,27)(H2,24,25,28)
InChIKeySMEJPKRNBMOLSA-UHFFFAOYSA-N
XLogP5.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis(anthracen-9-ylmethyl)hexanediamide
CID 101246175
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
1-anthracen-9-yl-3-phenylurea
CID 102213486
4-[(phenylcarbamoylamino)methyl]benzamide
CID 47118035
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825574
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
5-(benzylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158025
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139

Frequently Asked Questions

What is the IUPAC name of 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid (CID 129118450) is 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1c2ccccc2cc2ccccc12)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is SMEJPKRNBMOLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-22(27)15-9-11-18(12-10-15)25-23(28)24-14-21-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)21/h1-13H,14H2,(H,26,27)(H2,24,25,28).
What are the key properties of 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid?
4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 129118450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).