[4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid

C27H36N2O7 — CID 24762104

IUPAC[4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid
SMILESCN(C)C1(CNCC(O)COc2ccc(C(=O)c3ccccc3)cc2)CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C25H34N2O3.C2H2O4/c1-27(2)25(15-7-4-8-16-25)19-26-17-22(28)18-30-23-13-11-21(12-14-23)24(29)20-9-5-3-6-10-20;3-1(4)2(5)6/h3,5-6,9-14,22,26,28H,4,7-8,15-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLTHYBVAEBIJZBF-UHFFFAOYSA-N
MW500.59 g/mol
LogP2.67
Rot. Bonds10

About [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid

[4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid (PubChem CID 24762104) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid
PubChem CID24762104
Molecular FormulaC27H36N2O7
Molecular Weight500.59 g/mol
Exact Mass500.25
IUPAC Name[4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid
SMILESCN(C)C1(CNCC(O)COc2ccc(C(=O)c3ccccc3)cc2)CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C25H34N2O3.C2H2O4/c1-27(2)25(15-7-4-8-16-25)19-26-17-22(28)18-30-23-13-11-21(12-14-23)24(29)20-9-5-3-6-10-20;3-1(4)2(5)6/h3,5-6,9-14,22,26,28H,4,7-8,15-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLTHYBVAEBIJZBF-UHFFFAOYSA-N
XLogP2.67
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid (CID 24762104) is [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid is CN(C)C1(CNCC(O)COc2ccc(C(=O)c3ccccc3)cc2)CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid?
The InChIKey is LTHYBVAEBIJZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.C2H2O4/c1-27(2)25(15-7-4-8-16-25)19-26-17-22(28)18-30-23-13-11-21(12-14-23)24(29)20-9-5-3-6-10-20;3-1(4)2(5)6/h3,5-6,9-14,22,26,28H,4,7-8,15-19H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid?
[4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid has a molecular weight of 500.59 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 24762104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).