3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide

C21H23Cl2N3O — CID 70046129

IUPAC3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
SMILESCN1CCN(c2cc(Cl)ccc2C=CC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O/c1-25-10-12-26(13-11-25)20-14-19(23)8-4-17(20)5-9-21(27)24-15-16-2-6-18(22)7-3-16/h2-9,14H,10-13,15H2,1H3,(H,24,27)
InChIKeyNPQJAOFRVSGKES-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.07
Rot. Bonds5

About 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide

3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide (PubChem CID 70046129) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
PubChem CID70046129
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
SMILESCN1CCN(c2cc(Cl)ccc2C=CC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O/c1-25-10-12-26(13-11-25)20-14-19(23)8-4-17(20)5-9-21(27)24-15-16-2-6-18(22)7-3-16/h2-9,14H,10-13,15H2,1H3,(H,24,27)
InChIKeyNPQJAOFRVSGKES-UHFFFAOYSA-N
XLogP4.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.07
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

N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 139762296
(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
CID 108759157
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
(E)-3-(4-chlorophenyl)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]prop-2-enamide
CID 99970865
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
N-[(4-chlorophenyl)methyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995846
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
CID 3473727
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 100590839

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The IUPAC name of 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide (CID 70046129) is 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide is CN1CCN(c2cc(Cl)ccc2C=CC(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The InChIKey is NPQJAOFRVSGKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-25-10-12-26(13-11-25)20-14-19(23)8-4-17(20)5-9-21(27)24-15-16-2-6-18(22)7-3-16/h2-9,14H,10-13,15H2,1H3,(H,24,27).
What are the key properties of 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?
3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide has a molecular weight of 404.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 70046129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).