ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane

C22H38ClNO5 — CID 91174324

IUPACethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane
SMILESCCC.CCO.CCOC(=O)/C(C)=C(/C)NCc1ccccc1.COCC(=O)Cl
InChIInChI=1S/C14H19NO2.C3H5ClO2.C3H8.C2H6O/c1-4-17-14(16)11(2)12(3)15-10-13-8-6-5-7-9-13;1-6-2-3(4)5;1-3-2;1-2-3/h5-9,15H,4,10H2,1-3H3;2H2,1H3;3H2,1-2H3;3H,2H2,1H3/b12-11-;;;
InChIKeyROTCBMHOYVFXSW-XSMOKHOMSA-N
MW432.00 g/mol
LogP4.45
Rot. Bonds7

About ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane

ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane (PubChem CID 91174324) has the molecular formula C22H38ClNO5 and a molecular weight of 432.00 g/mol. Its IUPAC name is ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane.

Molecular Properties

Compound Nameethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane
PubChem CID91174324
Molecular FormulaC22H38ClNO5
Molecular Weight432.00 g/mol
Exact Mass431.24
IUPAC Nameethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane
SMILESCCC.CCO.CCOC(=O)/C(C)=C(/C)NCc1ccccc1.COCC(=O)Cl
InChIInChI=1S/C14H19NO2.C3H5ClO2.C3H8.C2H6O/c1-4-17-14(16)11(2)12(3)15-10-13-8-6-5-7-9-13;1-6-2-3(4)5;1-3-2;1-2-3/h5-9,15H,4,10H2,1-3H3;2H2,1H3;3H2,1-2H3;3H,2H2,1H3/b12-11-;;;
InChIKeyROTCBMHOYVFXSW-XSMOKHOMSA-N
XLogP4.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.00
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylamino)-3-chloropent-3-en-2-one
CID 155817862
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
CID 103465005
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
CID 101098623
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
N-benzylacetamide;ethanamine
CID 22257034
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate
CID 88720175
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane?
The IUPAC name of ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane (CID 91174324) is ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane.
What is the SMILES notation for ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane?
The canonical SMILES for ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane is CCC.CCO.CCOC(=O)/C(C)=C(/C)NCc1ccccc1.COCC(=O)Cl.
What is the InChIKey of ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane?
The InChIKey is ROTCBMHOYVFXSW-XSMOKHOMSA-N. The full InChI is InChI=1S/C14H19NO2.C3H5ClO2.C3H8.C2H6O/c1-4-17-14(16)11(2)12(3)15-10-13-8-6-5-7-9-13;1-6-2-3(4)5;1-3-2;1-2-3/h5-9,15H,4,10H2,1-3H3;2H2,1H3;3H2,1-2H3;3H,2H2,1H3/b12-11-;;;.
What are the key properties of ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane?
ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane has a molecular weight of 432.00 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane is sourced from PubChem (CID 91174324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).