[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid

C23H28N2O7 — CID 16801169

IUPAC[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC(O)COCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3.C2H2O4/c24-20(17-26-16-18-7-3-1-4-8-18)15-22-11-13-23(14-12-22)21(25)19-9-5-2-6-10-19;3-1(4)2(5)6/h1-10,20,24H,11-17H2;(H,3,4)(H,5,6)
InChIKeyRMNRGKOYRWNQJB-UHFFFAOYSA-N
MW444.48 g/mol
LogP1.18
Rot. Bonds7

About [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid

[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid (PubChem CID 16801169) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid
PubChem CID16801169
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC(O)COCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3.C2H2O4/c24-20(17-26-16-18-7-3-1-4-8-18)15-22-11-13-23(14-12-22)21(25)19-9-5-2-6-10-19;3-1(4)2(5)6/h1-10,20,24H,11-17H2;(H,3,4)(H,5,6)
InChIKeyRMNRGKOYRWNQJB-UHFFFAOYSA-N
XLogP1.18
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-Hydroxy-3-[[2-methyl-1-[(2-phenylacetyl)amino]propan-2-yl]amino]propyl] 2-fluorobenzoate
CID 13603830
1-Benzyl-piperidin-4-yl benzoate
CID 15124790
1-(4-Benzoyl-1-piperazinyl)-3-(mesityloxy)-2-propanol ethanedioate (salt)
CID 2975104
4-(methoxymethyl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide;oxalic acid
CID 16327659
[2-Hydroxy-3-[2-[(2-phenylacetyl)amino]ethylamino]propyl] 2-fluorobenzoate
CID 13603857
Phenyl(2-phenyl-1,3-oxazinan-3-yl)methanone
CID 653321
3-(4-Benzylpiperazin-1-yl)-1-phenylpropyl benzoate
CID 3073538
N-(3-(Benzoyloxy)-1-methylbutyl)-N-methylbenzamide
CID 90020922
[4-(3-Cyclohexyloxy-2-hydroxypropyl)piperazin-1-yl]-phenylmethanone
CID 2930774
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methylbenzoate
CID 16314837
[4-(2-Hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone
CID 16801170
(2-Iodophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 45860738

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid (CID 16801169) is [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC(O)COCc2ccccc2)CC1.
What is the InChIKey of [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid?
The InChIKey is RMNRGKOYRWNQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C2H2O4/c24-20(17-26-16-18-7-3-1-4-8-18)15-22-11-13-23(14-12-22)21(25)19-9-5-2-6-10-19;3-1(4)2(5)6/h1-10,20,24H,11-17H2;(H,3,4)(H,5,6).
What are the key properties of [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid?
[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid has a molecular weight of 444.48 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 16801169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).