2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol

C27H31Cl2N3O — CID 10323061

IUPAC2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H31Cl2N3O/c1-20-3-12-26(33)25(19-20)30-13-2-14-31-15-17-32(18-16-31)27(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h3-12,19,27,30,33H,2,13-18H2,1H3
InChIKeyLAGZTOPVEFVHAS-UHFFFAOYSA-N
MW484.47 g/mol
LogP6.22
Rot. Bonds8

About 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol

2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol (PubChem CID 10323061) has the molecular formula C27H31Cl2N3O and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol
PubChem CID10323061
Molecular FormulaC27H31Cl2N3O
Molecular Weight484.47 g/mol
Exact Mass483.18
IUPAC Name2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H31Cl2N3O/c1-20-3-12-26(33)25(19-20)30-13-2-14-31-15-17-32(18-16-31)27(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h3-12,19,27,30,33H,2,13-18H2,1H3
InChIKeyLAGZTOPVEFVHAS-UHFFFAOYSA-N
XLogP6.22
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol?
The IUPAC name of 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol (CID 10323061) is 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol?
The canonical SMILES for 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol is Cc1ccc(O)c(NCCCN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol?
The InChIKey is LAGZTOPVEFVHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O/c1-20-3-12-26(33)25(19-20)30-13-2-14-31-15-17-32(18-16-31)27(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h3-12,19,27,30,33H,2,13-18H2,1H3.
What are the key properties of 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol?
2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol has a molecular weight of 484.47 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol is sourced from PubChem (CID 10323061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).