4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol

C30H38ClN3O — CID 10005858

IUPAC4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol
SMILESCC(C)(C)c1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H38ClN3O/c1-30(2,3)25-12-15-28(35)27(22-25)32-16-7-17-33-18-20-34(21-19-33)29(23-8-5-4-6-9-23)24-10-13-26(31)14-11-24/h4-6,8-15,22,29,32,35H,7,16-21H2,1-3H3
InChIKeyGITZSXNFDJPDCU-UHFFFAOYSA-N
MW492.11 g/mol
LogP6.55
Rot. Bonds8

About 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol

4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol (PubChem CID 10005858) has the molecular formula C30H38ClN3O and a molecular weight of 492.11 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol
PubChem CID10005858
Molecular FormulaC30H38ClN3O
Molecular Weight492.11 g/mol
Exact Mass491.27
IUPAC Name4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol
SMILESCC(C)(C)c1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H38ClN3O/c1-30(2,3)25-12-15-28(35)27(22-25)32-16-7-17-33-18-20-34(21-19-33)29(23-8-5-4-6-9-23)24-10-13-26(31)14-11-24/h4-6,8-15,22,29,32,35H,7,16-21H2,1-3H3
InChIKeyGITZSXNFDJPDCU-UHFFFAOYSA-N
XLogP6.55
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.11
LogP ≤ 56.55
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 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol?
The IUPAC name of 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol (CID 10005858) is 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol.
What is the SMILES notation for 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol?
The canonical SMILES for 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol is CC(C)(C)c1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol?
The InChIKey is GITZSXNFDJPDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O/c1-30(2,3)25-12-15-28(35)27(22-25)32-16-7-17-33-18-20-34(21-19-33)29(23-8-5-4-6-9-23)24-10-13-26(31)14-11-24/h4-6,8-15,22,29,32,35H,7,16-21H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol?
4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol has a molecular weight of 492.11 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol is sourced from PubChem (CID 10005858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).