3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride

C21H34Cl2N2O3 — CID 134119198

IUPAC3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride
SMILESCN1CCN(CCCOC(=O)C(c2ccccc2)C2(O)CCCC2)CC1.Cl.Cl
InChIInChI=1S/C21H32N2O3.2ClH/c1-22-13-15-23(16-14-22)12-7-17-26-20(24)19(18-8-3-2-4-9-18)21(25)10-5-6-11-21;;/h2-4,8-9,19,25H,5-7,10-17H2,1H3;2*1H
InChIKeyYXAKCNHZPDONPN-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.10
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride

3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride (PubChem CID 134119198) has the molecular formula C21H34Cl2N2O3 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride
PubChem CID134119198
Molecular FormulaC21H34Cl2N2O3
Molecular Weight433.42 g/mol
Exact Mass432.19
IUPAC Name3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride
SMILESCN1CCN(CCCOC(=O)C(c2ccccc2)C2(O)CCCC2)CC1.Cl.Cl
InChIInChI=1S/C21H32N2O3.2ClH/c1-22-13-15-23(16-14-22)12-7-17-26-20(24)19(18-8-3-2-4-9-18)21(25)10-5-6-11-21;;/h2-4,8-9,19,25H,5-7,10-17H2,1H3;2*1H
InChIKeyYXAKCNHZPDONPN-UHFFFAOYSA-N
XLogP3.10
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl (2R)-2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride
CID 46224605
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate chloride
CID 45114073
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
CID 134109617
ethyl 2-(4-chlorophenyl)-2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]acetate
CID 57297693
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
CID 61251743
ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate
CID 57023331
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide;trihydrochloride
CID 119901081
4-(4-methylpiperazin-1-yl)-2-phenylbutanamide
CID 54530571
2-(1-hydroxycyclohexyl)-N-methyl-2-phenylacetamide
CID 70447762

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride (CID 134119198) is 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride is CN1CCN(CCCOC(=O)C(c2ccccc2)C2(O)CCCC2)CC1.Cl.Cl.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride?
The InChIKey is YXAKCNHZPDONPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3.2ClH/c1-22-13-15-23(16-14-22)12-7-17-26-20(24)19(18-8-3-2-4-9-18)21(25)10-5-6-11-21;;/h2-4,8-9,19,25H,5-7,10-17H2,1H3;2*1H.
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride?
3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride has a molecular weight of 433.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride is sourced from PubChem (CID 134119198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).