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

C22H24Cl2N2O2 — CID 4008558

IUPAC3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C22H24Cl2N2O2/c1-15-9-11-26(12-10-15)19-6-4-18(5-7-19)25-21(27)8-3-16-13-17(23)14-20(24)22(16)28-2/h3-8,13-15H,9-12H2,1-2H3,(H,25,27)
InChIKeyZPHIKYLNIPUMRR-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.89
Rot. Bonds5

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

3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 4008558) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide
PubChem CID4008558
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C22H24Cl2N2O2/c1-15-9-11-26(12-10-15)19-6-4-18(5-7-19)25-21(27)8-3-16-13-17(23)14-20(24)22(16)28-2/h3-8,13-15H,9-12H2,1-2H3,(H,25,27)
InChIKeyZPHIKYLNIPUMRR-UHFFFAOYSA-N
XLogP5.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3573638
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964
3-(4-chlorophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide
CID 3699776
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 1421909
N-(4-butan-2-ylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 4676710
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 1397507
N-(3-acetylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1422060
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 3543434
1-(3-chloro-4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991943
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(5-methoxy-2-morpholin-4-ylphenyl)prop-2-enamide
CID 17358373
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108992539

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide (CID 4008558) is 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is ZPHIKYLNIPUMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c1-15-9-11-26(12-10-15)19-6-4-18(5-7-19)25-21(27)8-3-16-13-17(23)14-20(24)22(16)28-2/h3-8,13-15H,9-12H2,1-2H3,(H,25,27).
What are the key properties of 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide?
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 419.35 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4008558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).