N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid

C30H34N2O6 — CID 44533105

IUPACN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid
SMILESCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C28H32N2O2.C2H2O4/c1-30(25-16-17-26-24(20-25)10-7-11-27(26)31)19-6-5-18-29-28(32)23-14-12-22(13-15-23)21-8-3-2-4-9-21;3-1(4)2(5)6/h2-4,7-15,25,31H,5-6,16-20H2,1H3,(H,29,32);(H,3,4)(H,5,6)
InChIKeyZBVOJNOWVDHTQE-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.21
Rot. Bonds8

About N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid

N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid (PubChem CID 44533105) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid
PubChem CID44533105
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC NameN-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid
SMILESCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C28H32N2O2.C2H2O4/c1-30(25-16-17-26-24(20-25)10-7-11-27(26)31)19-6-5-18-29-28(32)23-14-12-22(13-15-23)21-8-3-2-4-9-21;3-1(4)2(5)6/h2-4,7-15,25,31H,5-6,16-20H2,1H3,(H,29,32);(H,3,4)(H,5,6)
InChIKeyZBVOJNOWVDHTQE-UHFFFAOYSA-N
XLogP4.21
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-methylamino]butyl]-4-phenylbenzamide;oxalic acid?
The IUPAC name of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid (CID 44533105) is N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid.
What is the SMILES notation for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid?
The canonical SMILES for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid is CN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid?
The InChIKey is ZBVOJNOWVDHTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2.C2H2O4/c1-30(25-16-17-26-24(20-25)10-7-11-27(26)31)19-6-5-18-29-28(32)23-14-12-22(13-15-23)21-8-3-2-4-9-21;3-1(4)2(5)6/h2-4,7-15,25,31H,5-6,16-20H2,1H3,(H,29,32);(H,3,4)(H,5,6).
What are the key properties of N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid?
N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid has a molecular weight of 518.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid is sourced from PubChem (CID 44533105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).