(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C18H26ClN3O — CID 154873024

IUPAC(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCCc1ccc(N2CCN(C(=O)/C=C/CN(C)C)CC2)cc1Cl
InChIInChI=1S/C18H26ClN3O/c1-4-15-7-8-16(14-17(15)19)21-10-12-22(13-11-21)18(23)6-5-9-20(2)3/h5-8,14H,4,9-13H2,1-3H3/b6-5+
InChIKeyVABZQXQOOLRXBP-AATRIKPKSA-N
MW335.88 g/mol
LogP2.67
Rot. Bonds5

About (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 154873024) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID154873024
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCCc1ccc(N2CCN(C(=O)/C=C/CN(C)C)CC2)cc1Cl
InChIInChI=1S/C18H26ClN3O/c1-4-15-7-8-16(14-17(15)19)21-10-12-22(13-11-21)18(23)6-5-9-20(2)3/h5-8,14H,4,9-13H2,1-3H3/b6-5+
InChIKeyVABZQXQOOLRXBP-AATRIKPKSA-N
XLogP2.67
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 54014888
(E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide
CID 166404770
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166419448
2-chloro-1-[4-(4-chloro-3-ethylphenyl)piperazin-1-yl]ethanone
CID 91465258
4-(3-chloro-4-ethylphenyl)-N-(2-pyridin-4-ylethyl)piperazine-1-carboxamide
CID 138042782
4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 145048892
1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123239908
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one
CID 176557819
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 142506397
(E)-4-(dimethylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-2-en-1-one
CID 166416165
N-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166406805

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 154873024) is (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CCc1ccc(N2CCN(C(=O)/C=C/CN(C)C)CC2)cc1Cl.
What is the InChIKey of (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is VABZQXQOOLRXBP-AATRIKPKSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-4-15-7-8-16(14-17(15)19)21-10-12-22(13-11-21)18(23)6-5-9-20(2)3/h5-8,14H,4,9-13H2,1-3H3/b6-5+.
What are the key properties of (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 335.88 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 154873024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).