3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol

C29H37N3O2 — CID 166635312

IUPAC3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol
SMILESOc1cccc(C(CCNCCCCN2CCN(c3ccccc3)CC2)c2cccc(O)c2)c1
InChIInChI=1S/C29H37N3O2/c33-27-12-6-8-24(22-27)29(25-9-7-13-28(34)23-25)14-16-30-15-4-5-17-31-18-20-32(21-19-31)26-10-2-1-3-11-26/h1-3,6-13,22-23,29-30,33-34H,4-5,14-21H2
InChIKeyNXIPJCMKQNCCQK-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.81
Rot. Bonds11

About 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol

3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol (PubChem CID 166635312) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol
PubChem CID166635312
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol
SMILESOc1cccc(C(CCNCCCCN2CCN(c3ccccc3)CC2)c2cccc(O)c2)c1
InChIInChI=1S/C29H37N3O2/c33-27-12-6-8-24(22-27)29(25-9-7-13-28(34)23-25)14-16-30-15-4-5-17-31-18-20-32(21-19-31)26-10-2-1-3-11-26/h1-3,6-13,22-23,29-30,33-34H,4-5,14-21H2
InChIKeyNXIPJCMKQNCCQK-UHFFFAOYSA-N
XLogP4.81
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol?
The IUPAC name of 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol (CID 166635312) is 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol is Oc1cccc(C(CCNCCCCN2CCN(c3ccccc3)CC2)c2cccc(O)c2)c1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol?
The InChIKey is NXIPJCMKQNCCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c33-27-12-6-8-24(22-27)29(25-9-7-13-28(34)23-25)14-16-30-15-4-5-17-31-18-20-32(21-19-31)26-10-2-1-3-11-26/h1-3,6-13,22-23,29-30,33-34H,4-5,14-21H2.
What are the key properties of 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol?
3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol has a molecular weight of 459.63 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol is sourced from PubChem (CID 166635312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).