4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid

C16H23N3O3 — CID 123655172

IUPAC4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid
SMILES[H]/N=C(/C/C(=N\CC(O)C(C)(C)C)Nc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O3/c1-16(2,3)13(20)10-18-14(9-12(17)15(21)22)19-11-7-5-4-6-8-11/h4-8,13,17,20H,9-10H2,1-3H3,(H,18,19)(H,21,22)/b17-12-
InChIKeyWEYKRQJMLOUAMD-ATVHPVEESA-N
MW305.38 g/mol
LogP2.40
Rot. Bonds6

About 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid

4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid (PubChem CID 123655172) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid.

Molecular Properties

Compound Name4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid
PubChem CID123655172
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid
SMILES[H]/N=C(/C/C(=N\CC(O)C(C)(C)C)Nc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O3/c1-16(2,3)13(20)10-18-14(9-12(17)15(21)22)19-11-7-5-4-6-8-11/h4-8,13,17,20H,9-10H2,1-3H3,(H,18,19)(H,21,22)/b17-12-
InChIKeyWEYKRQJMLOUAMD-ATVHPVEESA-N
XLogP2.40
TPSA105.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-anilino-3,3-dimethylbutan-2-ol
CID 10607819
2-(3,3-dimethylbutan-2-ylamino)-N-phenylacetamide
CID 115626999
(3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate
CID 83082439
4-tert-butylimino-2-iminopentanoic acid
CID 123412428
1-di(propan-2-yl)phosphanyl-N-phenylformamide
CID 575865
4,4,4-trichloro-3-hydroxy-N-phenylbutanamide
CID 5000265
N-(3-hydroxy-2,2,4-trimethylpentyl)-N'-phenyloxamide
CID 109380534
methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate
CID 71850682
(2R)-3-amino-2-hydroxy-N-phenylpropanamide
CID 91043258
2,3-dihydroxy-N-phenylpropanamide;hydrate
CID 141005572
S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
1-[2-(2-hydroxypropylamino)-2-methylpropyl]-3-phenylurea
CID 173411777

Frequently Asked Questions

What is the IUPAC name of 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid?
The IUPAC name of 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid (CID 123655172) is 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid.
What is the SMILES notation for 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid?
The canonical SMILES for 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid is [H]/N=C(/C/C(=N\CC(O)C(C)(C)C)Nc1ccccc1)C(=O)O.
What is the InChIKey of 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid?
The InChIKey is WEYKRQJMLOUAMD-ATVHPVEESA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,3)13(20)10-18-14(9-12(17)15(21)22)19-11-7-5-4-6-8-11/h4-8,13,17,20H,9-10H2,1-3H3,(H,18,19)(H,21,22)/b17-12-.
What are the key properties of 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid?
4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid has a molecular weight of 305.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid is sourced from PubChem (CID 123655172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).