2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol

C30H37Cl2N3O — CID 10256328

IUPAC2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(CCCN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIInChI=1S/C30H37Cl2N3O/c1-22(2)35(28-21-23(3)5-14-29(28)36)16-4-15-33-17-19-34(20-18-33)30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h5-14,21-22,30,36H,4,15-20H2,1-3H3
InChIKeyCJDCOIPCGAVFCZ-UHFFFAOYSA-N
MW526.55 g/mol
LogP7.02
Rot. Bonds9

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

2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (PubChem CID 10256328) has the molecular formula C30H37Cl2N3O and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
PubChem CID10256328
Molecular FormulaC30H37Cl2N3O
Molecular Weight526.55 g/mol
Exact Mass525.23
IUPAC Name2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(CCCN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIInChI=1S/C30H37Cl2N3O/c1-22(2)35(28-21-23(3)5-14-29(28)36)16-4-15-33-17-19-34(20-18-33)30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h5-14,21-22,30,36H,4,15-20H2,1-3H3
InChIKeyCJDCOIPCGAVFCZ-UHFFFAOYSA-N
XLogP7.02
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The IUPAC name of 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (CID 10256328) is 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The canonical SMILES for 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol is Cc1ccc(O)c(N(CCCN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C(C)C)c1.
What is the InChIKey of 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The InChIKey is CJDCOIPCGAVFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N3O/c1-22(2)35(28-21-23(3)5-14-29(28)36)16-4-15-33-17-19-34(20-18-33)30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h5-14,21-22,30,36H,4,15-20H2,1-3H3.
What are the key properties of 2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
2-[3-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol has a molecular weight of 526.55 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 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]propyl-propan-2-ylamino]-4-methylphenol is sourced from PubChem (CID 10256328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).