3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate

C28H33N3O2 — CID 23176306

IUPAC3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
SMILESO=C(Nc1cccc2c1CCCC2)OCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C28H33N3O2/c32-28(29-26-14-5-10-22-8-1-3-12-24(22)26)33-21-7-16-30-17-19-31(20-18-30)27-15-6-11-23-9-2-4-13-25(23)27/h2,4-6,9-11,13-15H,1,3,7-8,12,16-21H2,(H,29,32)
InChIKeyOMXSJEUTKRCKFZ-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.48
Rot. Bonds6

About 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate

3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate (PubChem CID 23176306) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate.

Molecular Properties

Compound Name3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
PubChem CID23176306
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
SMILESO=C(Nc1cccc2c1CCCC2)OCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C28H33N3O2/c32-28(29-26-14-5-10-22-8-1-3-12-24(22)26)33-21-7-16-30-17-19-31(20-18-30)27-15-6-11-23-9-2-4-13-25(23)27/h2,4-6,9-11,13-15H,1,3,7-8,12,16-21H2,(H,29,32)
InChIKeyOMXSJEUTKRCKFZ-UHFFFAOYSA-N
XLogP5.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.48
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 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate?
The IUPAC name of 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate (CID 23176306) is 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate.
What is the SMILES notation for 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate?
The canonical SMILES for 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate is O=C(Nc1cccc2c1CCCC2)OCCCN1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate?
The InChIKey is OMXSJEUTKRCKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c32-28(29-26-14-5-10-22-8-1-3-12-24(22)26)33-21-7-16-30-17-19-31(20-18-30)27-15-6-11-23-9-2-4-13-25(23)27/h2,4-6,9-11,13-15H,1,3,7-8,12,16-21H2,(H,29,32).
What are the key properties of 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate?
3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate has a molecular weight of 443.59 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 23176306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).