N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride

C29H36ClN3O2 — CID 44533182

IUPACN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)C1CCc2c(O)cccc2C1.Cl
InChIInChI=1S/C29H35N3O2.ClH/c1-2-18-32(26-14-15-27-24(20-26)7-5-9-28(27)33)19-4-3-17-31-29(34)23-12-10-22(11-13-23)25-8-6-16-30-21-25;/h5-13,16,21,26,33H,2-4,14-15,17-20H2,1H3,(H,31,34);1H
InChIKeyALCUSJDTKWVTIC-UHFFFAOYSA-N
MW494.08 g/mol
LogP5.66
Rot. Bonds10

About N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride

N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride (PubChem CID 44533182) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride
PubChem CID44533182
Molecular FormulaC29H36ClN3O2
Molecular Weight494.08 g/mol
Exact Mass493.25
IUPAC NameN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)C1CCc2c(O)cccc2C1.Cl
InChIInChI=1S/C29H35N3O2.ClH/c1-2-18-32(26-14-15-27-24(20-26)7-5-9-28(27)33)19-4-3-17-31-29(34)23-12-10-22(11-13-23)25-8-6-16-30-21-25;/h5-13,16,21,26,33H,2-4,14-15,17-20H2,1H3,(H,31,34);1H
InChIKeyALCUSJDTKWVTIC-UHFFFAOYSA-N
XLogP5.66
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.66
H-Bond Donors ≤ 52
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 N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride?
The IUPAC name of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride (CID 44533182) is N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride is CCCN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)C1CCc2c(O)cccc2C1.Cl.
What is the InChIKey of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride?
The InChIKey is ALCUSJDTKWVTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2.ClH/c1-2-18-32(26-14-15-27-24(20-26)7-5-9-28(27)33)19-4-3-17-31-29(34)23-12-10-22(11-13-23)25-8-6-16-30-21-25;/h5-13,16,21,26,33H,2-4,14-15,17-20H2,1H3,(H,31,34);1H.
What are the key properties of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride?
N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride has a molecular weight of 494.08 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 44533182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).