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

C30H36N2O2 — CID 19592091

IUPACN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C30H36N2O2/c1-2-20-32(27-17-18-28-26(22-27)11-8-12-29(28)33)21-7-6-19-31-30(34)25-15-13-24(14-16-25)23-9-4-3-5-10-23/h3-5,8-16,27,33H,2,6-7,17-22H2,1H3,(H,31,34)
InChIKeyRISZOHTXHUANFZ-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.84
Rot. Bonds10

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

N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide (PubChem CID 19592091) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
PubChem CID19592091
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC NameN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C30H36N2O2/c1-2-20-32(27-17-18-28-26(22-27)11-8-12-29(28)33)21-7-6-19-31-30(34)25-15-13-24(14-16-25)23-9-4-3-5-10-23/h3-5,8-16,27,33H,2,6-7,17-22H2,1H3,(H,31,34)
InChIKeyRISZOHTXHUANFZ-UHFFFAOYSA-N
XLogP5.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylbenzamide?
The IUPAC name of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide (CID 19592091) is N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide is CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1.
What is the InChIKey of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide?
The InChIKey is RISZOHTXHUANFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-2-20-32(27-17-18-28-26(22-27)11-8-12-29(28)33)21-7-6-19-31-30(34)25-15-13-24(14-16-25)23-9-4-3-5-10-23/h3-5,8-16,27,33H,2,6-7,17-22H2,1H3,(H,31,34).
What are the key properties of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide?
N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide has a molecular weight of 456.63 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylbenzamide is sourced from PubChem (CID 19592091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).