N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride

C21H25Cl2N3O — CID 2868825

IUPACN-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride
SMILESCOc1ccccc1C=CC=NN1CCN(Cc2ccccc2Cl)CC1.Cl
InChIInChI=1S/C21H24ClN3O.ClH/c1-26-21-11-5-3-7-18(21)9-6-12-23-25-15-13-24(14-16-25)17-19-8-2-4-10-20(19)22;/h2-12H,13-17H2,1H3;1H
InChIKeyUQCQJIHLTKDYSH-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.59
Rot. Bonds6

About N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride

N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride (PubChem CID 2868825) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride
PubChem CID2868825
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC NameN-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride
SMILESCOc1ccccc1C=CC=NN1CCN(Cc2ccccc2Cl)CC1.Cl
InChIInChI=1S/C21H24ClN3O.ClH/c1-26-21-11-5-3-7-18(21)9-6-12-23-25-15-13-24(14-16-25)17-19-8-2-4-10-20(19)22;/h2-12H,13-17H2,1H3;1H
InChIKeyUQCQJIHLTKDYSH-UHFFFAOYSA-N
XLogP4.59
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_ene_A(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine
CID 2868304
3-(2-methoxyphenyl)-N-(4-phenylpiperazin-1-yl)prop-2-en-1-imine
CID 2875481
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984
1-(3-bromo-4-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 1125280
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689
2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid
CID 1351372
4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one
CID 25290553
(E)-1-(4-tert-butylphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 5342732
(E,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-imine
CID 6861828
(Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-imine
CID 5450185
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride?
The IUPAC name of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride (CID 2868825) is N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride.
What is the SMILES notation for N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride?
The canonical SMILES for N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride is COc1ccccc1C=CC=NN1CCN(Cc2ccccc2Cl)CC1.Cl.
What is the InChIKey of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride?
The InChIKey is UQCQJIHLTKDYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O.ClH/c1-26-21-11-5-3-7-18(21)9-6-12-23-25-15-13-24(14-16-25)17-19-8-2-4-10-20(19)22;/h2-12H,13-17H2,1H3;1H.
What are the key properties of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride?
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride has a molecular weight of 406.36 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride is sourced from PubChem (CID 2868825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).