N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine

C27H30Cl3N3O — CID 170795109

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCCNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30Cl3N3O/c1-32-11-13-33(14-12-32)19-23-16-21(22-4-8-25(29)26(30)17-22)5-9-27(23)34-15-10-31-18-20-2-6-24(28)7-3-20/h2-9,16-17,31H,10-15,18-19H2,1H3
InChIKeyGTZQNVWDBHSOFZ-UHFFFAOYSA-N
MW518.92 g/mol
LogP6.23
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine

N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine (PubChem CID 170795109) has the molecular formula C27H30Cl3N3O and a molecular weight of 518.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine
PubChem CID170795109
Molecular FormulaC27H30Cl3N3O
Molecular Weight518.92 g/mol
Exact Mass517.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCCNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30Cl3N3O/c1-32-11-13-33(14-12-32)19-23-16-21(22-4-8-25(29)26(30)17-22)5-9-27(23)34-15-10-31-18-20-2-6-24(28)7-3-20/h2-9,16-17,31H,10-15,18-19H2,1H3
InChIKeyGTZQNVWDBHSOFZ-UHFFFAOYSA-N
XLogP6.23
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine (CID 170795109) is N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine is CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCCNCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine?
The InChIKey is GTZQNVWDBHSOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl3N3O/c1-32-11-13-33(14-12-32)19-23-16-21(22-4-8-25(29)26(30)17-22)5-9-27(23)34-15-10-31-18-20-2-6-24(28)7-3-20/h2-9,16-17,31H,10-15,18-19H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine?
N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine has a molecular weight of 518.92 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanamine is sourced from PubChem (CID 170795109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).