ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate

C19H24ClN3O4 — CID 110305634

IUPACethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)/C(C)=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O4/c1-3-27-19(26)23-10-8-22(9-11-23)17(24)13-21-18(25)14(2)12-15-4-6-16(20)7-5-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,25)/b14-12+
InChIKeyBTGLSOALFMHCHN-WYMLVPIESA-N
MW393.87 g/mol
LogP2.16
Rot. Bonds5

About ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 110305634) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID110305634
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)/C(C)=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O4/c1-3-27-19(26)23-10-8-22(9-11-23)17(24)13-21-18(25)14(2)12-15-4-6-16(20)7-5-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,25)/b14-12+
InChIKeyBTGLSOALFMHCHN-WYMLVPIESA-N
XLogP2.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(2-chlorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2622961
(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]prop-2-enamide
CID 110305494
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
ethyl 4-[2-[(2-fluorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2568966
(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
CID 110407406
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 112991929
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[2-[(2,6-dimethoxybenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 110285411
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
ethyl 4-[2-(cyclopropylcarbamoylamino)acetyl]piperazine-1-carboxylate
CID 110305640
ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 11066955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate (CID 110305634) is ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(=O)/C(C)=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is BTGLSOALFMHCHN-WYMLVPIESA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-3-27-19(26)23-10-8-22(9-11-23)17(24)13-21-18(25)14(2)12-15-4-6-16(20)7-5-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,25)/b14-12+.
What are the key properties of ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110305634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).