4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

C34H36N2O5 — CID 122188930

IUPAC4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C34H36N2O5/c37-31(25-9-7-24(8-10-25)23-5-2-1-3-6-23)35-15-4-16-36-32(38)26-11-13-29(14-12-26)41-30-27-17-22-18-28(30)21-34(19-22,20-27)33(39)40/h1-3,5-14,22,27-28,30H,4,15-21H2,(H,35,37)(H,36,38)(H,39,40)
InChIKeyJHDIYLMIOGQUPZ-UHFFFAOYSA-N
MW552.67 g/mol
LogP5.56
Rot. Bonds10

About 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188930) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188930
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C34H36N2O5/c37-31(25-9-7-24(8-10-25)23-5-2-1-3-6-23)35-15-4-16-36-32(38)26-11-13-29(14-12-26)41-30-27-17-22-18-28(30)21-34(19-22,20-27)33(39)40/h1-3,5-14,22,27-28,30H,4,15-21H2,(H,35,37)(H,36,38)(H,39,40)
InChIKeyJHDIYLMIOGQUPZ-UHFFFAOYSA-N
XLogP5.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188924
4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188936
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
N-butyl-4-phenylbenzamide
CID 3637649
N-[3-(2-methoxyethoxy)propyl]-4-phenylbenzamide
CID 134029636
N-(2-cyclopentylsulfanylethyl)-4-phenylbenzamide
CID 100669575
N-(2-adamantyl)-4-phenylbenzamide
CID 3608392
diethyl-[3-[(4-phenylbenzoyl)amino]propyl]azanium
CID 7029075
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
N-(3-anilinopropyl)-4-(cyclopropylmethoxy)benzamide
CID 56541657
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-4-phenylbenzamide
CID 108538441

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188930) is 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is O=C(NCCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is JHDIYLMIOGQUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c37-31(25-9-7-24(8-10-25)23-5-2-1-3-6-23)35-15-4-16-36-32(38)26-11-13-29(14-12-26)41-30-27-17-22-18-28(30)21-34(19-22,20-27)33(39)40/h1-3,5-14,22,27-28,30H,4,15-21H2,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 552.67 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(4-phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).