7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol

C27H39N3O — CID 22261332

IUPAC7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H39N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3
InChIKeyRURKEKYFHBYLDY-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.56
Rot. Bonds9

About 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol

7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 22261332) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID22261332
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H39N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3
InChIKeyRURKEKYFHBYLDY-UHFFFAOYSA-N
XLogP4.56
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 22261332) is 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol is CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1.
What is the InChIKey of 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is RURKEKYFHBYLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3.
What are the key properties of 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 421.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 22261332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).