(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide

C18H26ClN3O — CID 110440061

IUPAC(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCCN1CCN(CCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O/c1-2-21-12-14-22(15-13-21)11-3-10-20-18(23)9-6-16-4-7-17(19)8-5-16/h4-9H,2-3,10-15H2,1H3,(H,20,23)/b9-6+
InChIKeyNTTZBSGHZOWVDP-RMKNXTFCSA-N
MW335.88 g/mol
LogP2.50
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide (PubChem CID 110440061) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
PubChem CID110440061
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCCN1CCN(CCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O/c1-2-21-12-14-22(15-13-21)11-3-10-20-18(23)9-6-16-4-7-17(19)8-5-16/h4-9H,2-3,10-15H2,1H3,(H,20,23)/b9-6+
InChIKeyNTTZBSGHZOWVDP-RMKNXTFCSA-N
XLogP2.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-piperazin-1-ylpropyl)prop-2-enamide
CID 43443260
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
CID 39993399
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-3-(4-chlorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600248
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
(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-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
(E)-3-(4-chlorophenyl)-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]prop-2-enamide
CID 82163347
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide (CID 110440061) is (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide is CCN1CCN(CCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide?
The InChIKey is NTTZBSGHZOWVDP-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-2-21-12-14-22(15-13-21)11-3-10-20-18(23)9-6-16-4-7-17(19)8-5-16/h4-9H,2-3,10-15H2,1H3,(H,20,23)/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide has a molecular weight of 335.88 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 110440061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).