1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride

C20H30Cl2N2O2-2 — CID 45108743

IUPAC1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
SMILESO=C(OC(CN1CCCCC1)CN1CCCCC1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C20H30N2O2.2ClH/c23-20(18-10-4-1-5-11-18)24-19(16-21-12-6-2-7-13-21)17-22-14-8-3-9-15-22;;/h1,4-5,10-11,19H,2-3,6-9,12-17H2;2*1H/p-2
InChIKeyARYIKORYBPHWJB-UHFFFAOYSA-L
MW401.38 g/mol
LogP-2.81
Rot. Bonds6

About 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride

1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride (PubChem CID 45108743) has the molecular formula C20H30Cl2N2O2-2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride.

Molecular Properties

Compound Name1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
PubChem CID45108743
Molecular FormulaC20H30Cl2N2O2-2
Molecular Weight401.38 g/mol
Exact Mass400.17
IUPAC Name1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
SMILESO=C(OC(CN1CCCCC1)CN1CCCCC1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C20H30N2O2.2ClH/c23-20(18-10-4-1-5-11-18)24-19(16-21-12-6-2-7-13-21)17-22-14-8-3-9-15-22;;/h1,4-5,10-11,19H,2-3,6-9,12-17H2;2*1H/p-2
InChIKeyARYIKORYBPHWJB-UHFFFAOYSA-L
XLogP-2.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-phenyl-2-piperidin-1-ylethyl] benzoate
CID 177441507
[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate
CID 87475056
2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040781
[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate
CID 7411313
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
(1-morpholin-4-yl-3-phenylmethoxypropan-2-yl) benzoate
CID 14592484
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-one chloride
CID 53347376
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride
CID 173351826
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
CID 13304562
[(1R)-1-benzoyloxypropyl] piperidine-1-carboxylate
CID 175255593

Frequently Asked Questions

What is the IUPAC name of 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride?
The IUPAC name of 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride (CID 45108743) is 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride.
What is the SMILES notation for 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride?
The canonical SMILES for 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride is O=C(OC(CN1CCCCC1)CN1CCCCC1)c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride?
The InChIKey is ARYIKORYBPHWJB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N2O2.2ClH/c23-20(18-10-4-1-5-11-18)24-19(16-21-12-6-2-7-13-21)17-22-14-8-3-9-15-22;;/h1,4-5,10-11,19H,2-3,6-9,12-17H2;2*1H/p-2.
What are the key properties of 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride?
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride has a molecular weight of 401.38 g/mol, XLogP of -2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride is sourced from PubChem (CID 45108743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).