(E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide

C16H22ClN3O2 — CID 82163347

IUPAC(E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCN1CCN(CCO)CC1
InChIInChI=1S/C16H22ClN3O2/c17-15-4-1-14(2-5-15)3-6-16(22)18-13-20-9-7-19(8-10-20)11-12-21/h1-6,21H,7-13H2,(H,18,22)/b6-3+
InChIKeyQAXHOYBNWOEMQO-ZZXKWVIFSA-N
MW323.82 g/mol
LogP1.04
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide (PubChem CID 82163347) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide
PubChem CID82163347
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCN1CCN(CCO)CC1
InChIInChI=1S/C16H22ClN3O2/c17-15-4-1-14(2-5-15)3-6-16(22)18-13-20-9-7-19(8-10-20)11-12-21/h1-6,21H,7-13H2,(H,18,22)/b6-3+
InChIKeyQAXHOYBNWOEMQO-ZZXKWVIFSA-N
XLogP1.04
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
(E)-3-(4-chlorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600248
(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 110440061
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
(E)-3-(4-chlorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide
CID 43443260
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
CID 39993399
3-(4-chlorophenyl)-N-[2-(cyclopropylamino)ethyl]prop-2-enamide
CID 76948159
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
CID 76990323
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide (CID 82163347) is (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCN1CCN(CCO)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide?
The InChIKey is QAXHOYBNWOEMQO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c17-15-4-1-14(2-5-15)3-6-16(22)18-13-20-9-7-19(8-10-20)11-12-21/h1-6,21H,7-13H2,(H,18,22)/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide has a molecular weight of 323.82 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide is sourced from PubChem (CID 82163347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).