(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one

C13H17NO2 — CID 101098623

IUPAC(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
SMILESCCO/C(=C\C(C)=O)NCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-16-13(9-11(2)15)14-10-12-7-5-4-6-8-12/h4-9,14H,3,10H2,1-2H3/b13-9-
InChIKeyCUAXJDNHOQCMMA-LCYFTJDESA-N
MW219.28 g/mol
LogP2.24
Rot. Bonds6

About (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one

(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one (PubChem CID 101098623) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
PubChem CID101098623
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
SMILESCCO/C(=C\C(C)=O)NCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-16-13(9-11(2)15)14-10-12-7-5-4-6-8-12/h4-9,14H,3,10H2,1-2H3/b13-9-
InChIKeyCUAXJDNHOQCMMA-LCYFTJDESA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
N-benzylacetamide;ethanamine
CID 22257034
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
CID 54049560
N-benzylacetamide;toluene
CID 175498463
(2-amino-2-ethoxyethyl) acetate;benzylcarbamic acid
CID 159317462
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one?
The IUPAC name of (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one (CID 101098623) is (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one is CCO/C(=C\C(C)=O)NCc1ccccc1.
What is the InChIKey of (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one?
The InChIKey is CUAXJDNHOQCMMA-LCYFTJDESA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-13(9-11(2)15)14-10-12-7-5-4-6-8-12/h4-9,14H,3,10H2,1-2H3/b13-9-.
What are the key properties of (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one?
(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one is sourced from PubChem (CID 101098623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).