3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C21H23Cl2N3O2 — CID 3543434

IUPAC3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C21H23Cl2N3O2/c1-25-9-11-26(12-10-25)19-6-4-3-5-18(19)24-20(27)8-7-15-13-16(22)14-17(23)21(15)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,24,27)
InChIKeyWYVQJEXWTHQOGP-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.41
Rot. Bonds5

About 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 3543434) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID3543434
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C21H23Cl2N3O2/c1-25-9-11-26(12-10-25)19-6-4-3-5-18(19)24-20(27)8-7-15-13-16(22)14-17(23)21(15)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,24,27)
InChIKeyWYVQJEXWTHQOGP-UHFFFAOYSA-N
XLogP4.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 4203326
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(5-methoxy-2-morpholin-4-ylphenyl)prop-2-enamide
CID 17358373
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 4619915
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide
CID 3922854
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 3498943
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 2067775
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3573638
3,5-dichloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 16557452
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359282
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 3543434) is 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccccc1N1CCN(C)CC1.
What is the InChIKey of 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is WYVQJEXWTHQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-25-9-11-26(12-10-25)19-6-4-3-5-18(19)24-20(27)8-7-15-13-16(22)14-17(23)21(15)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,24,27).
What are the key properties of 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 420.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 3543434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).