ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate

C16H21N3O4 — CID 5152071

IUPACethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate
SMILESCCOC(=O)C=C(C)NNC(=O)c1ccc(NC(=O)CC)cc1
InChIInChI=1S/C16H21N3O4/c1-4-14(20)17-13-8-6-12(7-9-13)16(22)19-18-11(3)10-15(21)23-5-2/h6-10,18H,4-5H2,1-3H3,(H,17,20)(H,19,22)
InChIKeyFQESDMJRGSMVRH-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.74
Rot. Bonds7

About ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate

ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate (PubChem CID 5152071) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate
PubChem CID5152071
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate
SMILESCCOC(=O)C=C(C)NNC(=O)c1ccc(NC(=O)CC)cc1
InChIInChI=1S/C16H21N3O4/c1-4-14(20)17-13-8-6-12(7-9-13)16(22)19-18-11(3)10-15(21)23-5-2/h6-10,18H,4-5H2,1-3H3,(H,17,20)(H,19,22)
InChIKeyFQESDMJRGSMVRH-UHFFFAOYSA-N
XLogP1.74
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
N-[4-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]propanamide
CID 54790881
ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
CID 70457432
4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoic acid
CID 3374526
N-[4-[[[4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 17353591
methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate
CID 23268413
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
CID 6119427
4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851838
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
CID 20849886

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate?
The IUPAC name of ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate (CID 5152071) is ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate.
What is the SMILES notation for ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate?
The canonical SMILES for ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate is CCOC(=O)C=C(C)NNC(=O)c1ccc(NC(=O)CC)cc1.
What is the InChIKey of ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate?
The InChIKey is FQESDMJRGSMVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-14(20)17-13-8-6-12(7-9-13)16(22)19-18-11(3)10-15(21)23-5-2/h6-10,18H,4-5H2,1-3H3,(H,17,20)(H,19,22).
What are the key properties of ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate?
ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate is sourced from PubChem (CID 5152071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).