4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide

C24H30N4O2 — CID 55560107

IUPAC4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(=O)NC)cc3)c(C)c2)CC1
InChIInChI=1S/C24H30N4O2/c1-4-27-13-15-28(16-14-27)21-10-11-22(18(2)17-21)26-23(29)12-7-19-5-8-20(9-6-19)24(30)25-3/h5-12,17H,4,13-16H2,1-3H3,(H,25,30)(H,26,29)/b12-7+
InChIKeyQRWICRJIOIGAAH-KPKJPENVSA-N
MW406.53 g/mol
LogP3.15
Rot. Bonds6

About 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 55560107) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID55560107
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(=O)NC)cc3)c(C)c2)CC1
InChIInChI=1S/C24H30N4O2/c1-4-27-13-15-28(16-14-27)21-10-11-22(18(2)17-21)26-23(29)12-7-19-5-8-20(9-6-19)24(30)25-3/h5-12,17H,4,13-16H2,1-3H3,(H,25,30)(H,26,29)/b12-7+
InChIKeyQRWICRJIOIGAAH-KPKJPENVSA-N
XLogP3.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[2-(4-ethylpiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002758
(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34192807
(E)-3-(4-cyanophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24635317
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 34193952
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]thiophene-3-carboxamide
CID 78802774
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18082463
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 46404460
(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18090314

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 55560107) is 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide is CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(=O)NC)cc3)c(C)c2)CC1.
What is the InChIKey of 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is QRWICRJIOIGAAH-KPKJPENVSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-4-27-13-15-28(16-14-27)21-10-11-22(18(2)17-21)26-23(29)12-7-19-5-8-20(9-6-19)24(30)25-3/h5-12,17H,4,13-16H2,1-3H3,(H,25,30)(H,26,29)/b12-7+.
What are the key properties of 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 406.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 55560107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).