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

C30H38ClN3O — CID 11755386

IUPAC2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIInChI=1S/C30H38ClN3O/c1-23(2)34(28-22-24(3)10-15-29(28)35)17-7-16-32-18-20-33(21-19-32)30(25-8-5-4-6-9-25)26-11-13-27(31)14-12-26/h4-6,8-15,22-23,30,35H,7,16-21H2,1-3H3
InChIKeyUNGXAWSESDDMLX-UHFFFAOYSA-N
MW492.11 g/mol
LogP6.37
Rot. Bonds9

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

2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (PubChem CID 11755386) has the molecular formula C30H38ClN3O and a molecular weight of 492.11 g/mol. Its IUPAC name is 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
PubChem CID11755386
Molecular FormulaC30H38ClN3O
Molecular Weight492.11 g/mol
Exact Mass491.27
IUPAC Name2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIInChI=1S/C30H38ClN3O/c1-23(2)34(28-22-24(3)10-15-29(28)35)17-7-16-32-18-20-33(21-19-32)30(25-8-5-4-6-9-25)26-11-13-27(31)14-12-26/h4-6,8-15,22-23,30,35H,7,16-21H2,1-3H3
InChIKeyUNGXAWSESDDMLX-UHFFFAOYSA-N
XLogP6.37
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.11
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The IUPAC name of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (CID 11755386) is 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The canonical SMILES for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol is Cc1ccc(O)c(N(CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c1.
What is the InChIKey of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The InChIKey is UNGXAWSESDDMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O/c1-23(2)34(28-22-24(3)10-15-29(28)35)17-7-16-32-18-20-33(21-19-32)30(25-8-5-4-6-9-25)26-11-13-27(31)14-12-26/h4-6,8-15,22-23,30,35H,7,16-21H2,1-3H3.
What are the key properties of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol has a molecular weight of 492.11 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 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]propyl-propan-2-ylamino]-4-methylphenol is sourced from PubChem (CID 11755386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).