(E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate

C14H15N2O5- — CID 7176761

IUPAC(E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)NCCNC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C14H16N2O5/c17-11-3-1-10(2-4-11)9-13(19)16-8-7-15-12(18)5-6-14(20)21/h1-6,17H,7-9H2,(H,15,18)(H,16,19)(H,20,21)/p-1/b6-5+
InChIKeyNFWQGBLJZREYND-AATRIKPKSA-M
MW291.28 g/mol
LogP-1.53
Rot. Bonds7

About (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate

(E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 7176761) has the molecular formula C14H15N2O5- and a molecular weight of 291.28 g/mol. Its IUPAC name is (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID7176761
Molecular FormulaC14H15N2O5-
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name(E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)NCCNC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C14H16N2O5/c17-11-3-1-10(2-4-11)9-13(19)16-8-7-15-12(18)5-6-14(20)21/h1-6,17H,7-9H2,(H,15,18)(H,16,19)(H,20,21)/p-1/b6-5+
InChIKeyNFWQGBLJZREYND-AATRIKPKSA-M
XLogP-1.53
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-N-(2-sulfanylethyl)acetamide
CID 137320446
4-oxo-4-(2-phenylethylamino)but-2-enoate
CID 4295155
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
CID 4740167
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
N-[3-(ethylamino)propyl]-2-(4-hydroxyphenyl)acetamide
CID 43601526
N-[2-(diethylamino)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 110463127
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
2-(4-hydroxyphenyl)-N-[6-[3-[[2-(4-hydroxyphenyl)acetyl]amino]propoxy]hexyl]acetamide
CID 167019595
4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
CID 4280353

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate (CID 7176761) is (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)NCCNC(=O)Cc1ccc(O)cc1.
What is the InChIKey of (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is NFWQGBLJZREYND-AATRIKPKSA-M. The full InChI is InChI=1S/C14H16N2O5/c17-11-3-1-10(2-4-11)9-13(19)16-8-7-15-12(18)5-6-14(20)21/h1-6,17H,7-9H2,(H,15,18)(H,16,19)(H,20,21)/p-1/b6-5+.
What are the key properties of (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate?
(E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 291.28 g/mol, XLogP of -1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 7176761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).