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

C27H32ClN3O — CID 10411446

IUPAC2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H32ClN3O/c1-21-8-13-26(32)25(20-21)29-14-5-15-30-16-18-31(19-17-30)27(22-6-3-2-4-7-22)23-9-11-24(28)12-10-23/h2-4,6-13,20,27,29,32H,5,14-19H2,1H3
InChIKeyNCTNOLFSUSZBNE-UHFFFAOYSA-N
MW450.03 g/mol
LogP5.56
Rot. Bonds8

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

2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol (PubChem CID 10411446) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol
PubChem CID10411446
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H32ClN3O/c1-21-8-13-26(32)25(20-21)29-14-5-15-30-16-18-31(19-17-30)27(22-6-3-2-4-7-22)23-9-11-24(28)12-10-23/h2-4,6-13,20,27,29,32H,5,14-19H2,1H3
InChIKeyNCTNOLFSUSZBNE-UHFFFAOYSA-N
XLogP5.56
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.56
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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol?
The IUPAC name of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol (CID 10411446) is 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol?
The canonical SMILES for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol is Cc1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol?
The InChIKey is NCTNOLFSUSZBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-21-8-13-26(32)25(20-21)29-14-5-15-30-16-18-31(19-17-30)27(22-6-3-2-4-7-22)23-9-11-24(28)12-10-23/h2-4,6-13,20,27,29,32H,5,14-19H2,1H3.
What are the key properties of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol?
2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol has a molecular weight of 450.03 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]-4-methylphenol is sourced from PubChem (CID 10411446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).