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

C29H35N3O2 — CID 44533183

IUPACN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C29H35N3O2/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)
InChIKeyCHTBFOOGLPVTCI-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.23
Rot. Bonds10

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

N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide (PubChem CID 44533183) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide
PubChem CID44533183
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC NameN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C29H35N3O2/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)
InChIKeyCHTBFOOGLPVTCI-UHFFFAOYSA-N
XLogP5.23
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.23
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?
The IUPAC name of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide (CID 44533183) is N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide?
The canonical SMILES for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide is CCCN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)C1CCc2c(O)cccc2C1.
What is the InChIKey of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide?
The InChIKey is CHTBFOOGLPVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/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).
What are the key properties of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide?
N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 5.23, 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 is sourced from PubChem (CID 44533183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).