4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid

C21H26N2O4 — CID 74014503

IUPAC4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N2O4/c24-19(25)6-5-18(23-27)16-1-3-17(4-2-16)22-20(26)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,27H,5-12H2,(H,22,26)(H,24,25)
InChIKeyYSIQQGQTHZRPHL-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.88
Rot. Bonds6

About 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid

4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid (PubChem CID 74014503) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid
PubChem CID74014503
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N2O4/c24-19(25)6-5-18(23-27)16-1-3-17(4-2-16)22-20(26)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,27H,5-12H2,(H,22,26)(H,24,25)
InChIKeyYSIQQGQTHZRPHL-UHFFFAOYSA-N
XLogP3.88
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349
4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid
CID 74014468
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489
N-[4-[ethyl(phenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787600
N-(4-trimethylsilylphenyl)adamantane-1-carboxamide
CID 171577278
(3S,6R)-N-(4-methylphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 762997
N-[4-(morpholine-4-carbonyl)phenyl]adamantane-1-carboxamide
CID 3152021
4-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 74014498
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]adamantane-1-carboxamide
CID 8572532

Frequently Asked Questions

What is the IUPAC name of 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid (CID 74014503) is 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid is O=C(O)CCC(=NO)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is YSIQQGQTHZRPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(25)6-5-18(23-27)16-1-3-17(4-2-16)22-20(26)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,27H,5-12H2,(H,22,26)(H,24,25).
What are the key properties of 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid?
4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 74014503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).