[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride

C21H29Cl2N3O3 — CID 19829443

IUPAC[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(c1cccnc1)N1CCN(CCC2CCOc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2.2ClH.H2O/c25-21(18-4-3-9-22-16-18)24-13-11-23(12-14-24)10-7-17-8-15-26-20-6-2-1-5-19(17)20;;;/h1-6,9,16-17H,7-8,10-15H2;2*1H;1H2
InChIKeyPTZWXRMFGOIEID-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.81
Rot. Bonds4

About [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride

[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride (PubChem CID 19829443) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride.

Molecular Properties

Compound Name[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride
PubChem CID19829443
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Name[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(c1cccnc1)N1CCN(CCC2CCOc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2.2ClH.H2O/c25-21(18-4-3-9-22-16-18)24-13-11-23(12-14-24)10-7-17-8-15-26-20-6-2-1-5-19(17)20;;;/h1-6,9,16-17H,7-8,10-15H2;2*1H;1H2
InChIKeyPTZWXRMFGOIEID-UHFFFAOYSA-N
XLogP2.81
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
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[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
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[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride?
The IUPAC name of [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride (CID 19829443) is [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride.
What is the SMILES notation for [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride?
The canonical SMILES for [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride is Cl.Cl.O.O=C(c1cccnc1)N1CCN(CCC2CCOc3ccccc32)CC1.
What is the InChIKey of [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride?
The InChIKey is PTZWXRMFGOIEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.2ClH.H2O/c25-21(18-4-3-9-22-16-18)24-13-11-23(12-14-24)10-7-17-8-15-26-20-6-2-1-5-19(17)20;;;/h1-6,9,16-17H,7-8,10-15H2;2*1H;1H2.
What are the key properties of [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride?
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride is sourced from PubChem (CID 19829443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).