(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide

C21H21Cl2N3O2 — CID 54858889

IUPAC(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCN1CCN(C(=O)c2ccc(Cl)c(NC(=O)/C=C/c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C21H21Cl2N3O2/c1-25-10-12-26(13-11-25)21(28)16-5-8-18(23)19(14-16)24-20(27)9-4-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3,(H,24,27)/b9-4+
InChIKeyUFXLWFCFGJLSIX-RUDMXATFSA-N
MW418.32 g/mol
LogP4.03
Rot. Bonds4

About (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 54858889) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID54858889
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCN1CCN(C(=O)c2ccc(Cl)c(NC(=O)/C=C/c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C21H21Cl2N3O2/c1-25-10-12-26(13-11-25)21(28)16-5-8-18(23)19(14-16)24-20(27)9-4-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3,(H,24,27)/b9-4+
InChIKeyUFXLWFCFGJLSIX-RUDMXATFSA-N
XLogP4.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766143
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 76871548
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 26157792
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
5-bromo-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 54858817
(E)-3-(3-chlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766130
(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141
methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108743760
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 71964937

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide (CID 54858889) is (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide is CN1CCN(C(=O)c2ccc(Cl)c(NC(=O)/C=C/c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is UFXLWFCFGJLSIX-RUDMXATFSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-25-10-12-26(13-11-25)21(28)16-5-8-18(23)19(14-16)24-20(27)9-4-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3,(H,24,27)/b9-4+.
What are the key properties of (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 418.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 54858889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).