4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid

C18H18N2O3 — CID 143556975

IUPAC4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid
SMILESCC(C)c1cccc(/C=N/NC(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H18N2O3/c1-12(2)16-5-3-4-13(10-16)11-19-20-17(21)14-6-8-15(9-7-14)18(22)23/h3-12H,1-2H3,(H,20,21)(H,22,23)/b19-11+
InChIKeyNYEIHXYXXZFZSS-YBFXNURJSA-N
MW310.35 g/mol
LogP3.27
Rot. Bonds5

About 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid

4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid (PubChem CID 143556975) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid
PubChem CID143556975
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid
SMILESCC(C)c1cccc(/C=N/NC(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H18N2O3/c1-12(2)16-5-3-4-13(10-16)11-19-20-17(21)14-6-8-15(9-7-14)18(22)23/h3-12H,1-2H3,(H,20,21)(H,22,23)/b19-11+
InChIKeyNYEIHXYXXZFZSS-YBFXNURJSA-N
XLogP3.27
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 127042960
4-methyl-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509128
4-amino-N-[(Z)-benzylideneamino]benzamide
CID 5398118
3-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 916412
N-[(3-acetylphenyl)methylideneamino]-4-phenylbenzamide
CID 75306203
4-bromo-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 5332246
N-(benzylideneamino)-4-(2-methylpropanoylamino)benzamide
CID 4924958
4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5391553
4-bromo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5407444
4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 42995119
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5418227

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid (CID 143556975) is 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid is CC(C)c1cccc(/C=N/NC(=O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid?
The InChIKey is NYEIHXYXXZFZSS-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12(2)16-5-3-4-13(10-16)11-19-20-17(21)14-6-8-15(9-7-14)18(22)23/h3-12H,1-2H3,(H,20,21)(H,22,23)/b19-11+.
What are the key properties of 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid?
4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 143556975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).