(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid

C16H23N3O4 — CID 71734037

IUPAC(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid
SMILESNCc1ccc(CNCCCCN(O)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C16H23N3O4/c17-11-13-3-5-14(6-4-13)12-18-9-1-2-10-19(23)15(20)7-8-16(21)22/h3-8,18,23H,1-2,9-12,17H2,(H,21,22)/b8-7+
InChIKeyJPGKFNDWKVWMNI-BQYQJAHWSA-N
MW321.38 g/mol
LogP0.87
Rot. Bonds10

About (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid

(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid (PubChem CID 71734037) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid
PubChem CID71734037
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid
SMILESNCc1ccc(CNCCCCN(O)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C16H23N3O4/c17-11-13-3-5-14(6-4-13)12-18-9-1-2-10-19(23)15(20)7-8-16(21)22/h3-8,18,23H,1-2,9-12,17H2,(H,21,22)/b8-7+
InChIKeyJPGKFNDWKVWMNI-BQYQJAHWSA-N
XLogP0.87
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Phenethylmaleamic acid
CID 1551727
(2E)-4-(benzylamino)-4-oxobut-2-enoic acid
CID 716464
N-Benzylmaleamic acid
CID 1549764
(2E)-4-[(4-methylbenzyl)amino]-4-oxobut-2-enoic acid
CID 711934
Egyt 2760
CID 6442928
(E)-N-hydroxy-3-[4-[(3-phenylpropylamino)methyl]phenyl]prop-2-enamide
CID 11088199
(Z)-4-(benzylamino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54677565
(Z)-4-[(3-fluoro-4-methyl-phenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730623
(E)-3-[4-[(cyclohexylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
CID 122550499
3-Benzylcarbamoyl-2-methyl-acrylic acid
CID 781881
(E)-3-[4-[(benzylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 45487936
4-Oxo-4-[(3-phenylpropyl)amino]-2-butenoic acid
CID 2167075

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid (CID 71734037) is (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid is NCc1ccc(CNCCCCN(O)C(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid?
The InChIKey is JPGKFNDWKVWMNI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23N3O4/c17-11-13-3-5-14(6-4-13)12-18-9-1-2-10-19(23)15(20)7-8-16(21)22/h3-8,18,23H,1-2,9-12,17H2,(H,21,22)/b8-7+.
What are the key properties of (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid?
(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 71734037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).