[3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride

C23H30Cl2N2O3 — CID 139759646

IUPAC[3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride
SMILESCCCC1CNCCN1CCC(=O)c1cccc(OC(=O)c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C23H28N2O3.2ClH/c1-2-7-20-17-24-13-15-25(20)14-12-22(26)19-10-6-11-21(16-19)28-23(27)18-8-4-3-5-9-18;;/h3-6,8-11,16,20,24H,2,7,12-15,17H2,1H3;2*1H
InChIKeyVVGFKFPJCQEVBE-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.40
Rot. Bonds8

About [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride

[3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride (PubChem CID 139759646) has the molecular formula C23H30Cl2N2O3 and a molecular weight of 453.41 g/mol. Its IUPAC name is [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride.

Molecular Properties

Compound Name[3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride
PubChem CID139759646
Molecular FormulaC23H30Cl2N2O3
Molecular Weight453.41 g/mol
Exact Mass452.16
IUPAC Name[3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride
SMILESCCCC1CNCCN1CCC(=O)c1cccc(OC(=O)c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C23H28N2O3.2ClH/c1-2-7-20-17-24-13-15-25(20)14-12-22(26)19-10-6-11-21(16-19)28-23(27)18-8-4-3-5-9-18;;/h3-6,8-11,16,20,24H,2,7,12-15,17H2,1H3;2*1H
InChIKeyVVGFKFPJCQEVBE-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-butanoylphenyl) benzoate
CID 141249962
methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
CID 75088533
2-(2-pentylpiperazin-1-yl)-1-phenylethanone
CID 66668802
1-(naphthalen-1-ylmethyl)-2-propylpiperazine
CID 64832736
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-(2-butylpiperazin-1-yl)benzoic acid
CID 75088491
1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one
CID 174487424
(4-pentanoylphenyl) benzoate
CID 175812207
1-phenyl-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62614251
[(3R,4S)-4-propylpiperidin-3-yl] benzoate
CID 10681954
2-methyl-4-[(2-propylpiperazin-1-yl)methyl]quinoline
CID 79232786

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride?
The IUPAC name of [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride (CID 139759646) is [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride.
What is the SMILES notation for [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride?
The canonical SMILES for [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride is CCCC1CNCCN1CCC(=O)c1cccc(OC(=O)c2ccccc2)c1.Cl.Cl.
What is the InChIKey of [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride?
The InChIKey is VVGFKFPJCQEVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.2ClH/c1-2-7-20-17-24-13-15-25(20)14-12-22(26)19-10-6-11-21(16-19)28-23(27)18-8-4-3-5-9-18;;/h3-6,8-11,16,20,24H,2,7,12-15,17H2,1H3;2*1H.
What are the key properties of [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride?
[3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride has a molecular weight of 453.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride is sourced from PubChem (CID 139759646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).