2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid

C15H18N2O3 — CID 88849120

IUPAC2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid
SMILESC=Cc1ccc(/C=N/N(CC(=O)O)C(=O)CCC)cc1
InChIInChI=1S/C15H18N2O3/c1-3-5-14(18)17(11-15(19)20)16-10-13-8-6-12(4-2)7-9-13/h4,6-10H,2-3,5,11H2,1H3,(H,19,20)/b16-10+
InChIKeyFDACSVOFUIOVTC-MHWRWJLKSA-N
MW274.32 g/mol
LogP2.38
Rot. Bonds7

About 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid

2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid (PubChem CID 88849120) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid.

Molecular Properties

Compound Name2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid
PubChem CID88849120
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid
SMILESC=Cc1ccc(/C=N/N(CC(=O)O)C(=O)CCC)cc1
InChIInChI=1S/C15H18N2O3/c1-3-5-14(18)17(11-15(19)20)16-10-13-8-6-12(4-2)7-9-13/h4,6-10H,2-3,5,11H2,1H3,(H,19,20)/b16-10+
InChIKeyFDACSVOFUIOVTC-MHWRWJLKSA-N
XLogP2.38
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid
CID 54512781
ethyl 2-[[[(E)-(4-ethenylphenyl)methylideneamino]-methylcarbamoyl]amino]acetate
CID 88612486
2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid
CID 110507159
ethyl N-(benzylideneamino)-N-(2-hydroxyethyl)carbamate
CID 57098744
10-(4-ethenylphenyl)nonadecanoic acid
CID 100987364
N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 176910870
1-(4-ethenylphenyl)-N-hexylmethanimine
CID 66742447
(Z)-octadec-9-enoic acid;styrene
CID 169085427
2-[[(2S)-1-[(benzylideneamino)-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 57194681
2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 70385146
1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene
CID 173451508
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
CID 89370738

Frequently Asked Questions

What is the IUPAC name of 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid?
The IUPAC name of 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid (CID 88849120) is 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid.
What is the SMILES notation for 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid?
The canonical SMILES for 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid is C=Cc1ccc(/C=N/N(CC(=O)O)C(=O)CCC)cc1.
What is the InChIKey of 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid?
The InChIKey is FDACSVOFUIOVTC-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-5-14(18)17(11-15(19)20)16-10-13-8-6-12(4-2)7-9-13/h4,6-10H,2-3,5,11H2,1H3,(H,19,20)/b16-10+.
What are the key properties of 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid?
2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid is sourced from PubChem (CID 88849120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).