ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate

C15H20N2O4 — CID 70457432

IUPACethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1ccc(NC(=O)OCC)cc1
InChIInChI=1S/C15H20N2O4/c1-4-20-14(18)10-11(3)16-12-6-8-13(9-7-12)17-15(19)21-5-2/h6-10,16H,4-5H2,1-3H3,(H,17,19)
InChIKeyFDYMPRHUDGSMSJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.13
Rot. Bonds6

About ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate

ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate (PubChem CID 70457432) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
PubChem CID70457432
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1ccc(NC(=O)OCC)cc1
InChIInChI=1S/C15H20N2O4/c1-4-20-14(18)10-11(3)16-12-6-8-13(9-7-12)17-15(19)21-5-2/h6-10,16H,4-5H2,1-3H3,(H,17,19)
InChIKeyFDYMPRHUDGSMSJ-UHFFFAOYSA-N
XLogP3.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422
ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate
CID 5152071
ethyl N-[4-(pentan-3-ylamino)phenyl]carbamate
CID 43703992
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]carbamate
CID 60747824
ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate
CID 3279550
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate?
The IUPAC name of ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate (CID 70457432) is ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate.
What is the SMILES notation for ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate?
The canonical SMILES for ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate is CCOC(=O)C=C(C)Nc1ccc(NC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate?
The InChIKey is FDYMPRHUDGSMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-20-14(18)10-11(3)16-12-6-8-13(9-7-12)17-15(19)21-5-2/h6-10,16H,4-5H2,1-3H3,(H,17,19).
What are the key properties of ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate?
ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate has a molecular weight of 292.34 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate is sourced from PubChem (CID 70457432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).