ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one

C20H40N4O — CID 155702545

IUPACethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one
SMILESCC.CC(C)N1CCN(CCN2CCC3(CCNCC3)CC2=O)CC1
InChIInChI=1S/C18H34N4O.C2H6/c1-16(2)21-12-9-20(10-13-21)11-14-22-8-5-18(15-17(22)23)3-6-19-7-4-18;1-2/h16,19H,3-15H2,1-2H3;1-2H3
InChIKeyXQKGVCRANDKZFK-UHFFFAOYSA-N
MW352.57 g/mol
LogP2.03
Rot. Bonds4

About ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one

ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one (PubChem CID 155702545) has the molecular formula C20H40N4O and a molecular weight of 352.57 g/mol. Its IUPAC name is ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Nameethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one
PubChem CID155702545
Molecular FormulaC20H40N4O
Molecular Weight352.57 g/mol
Exact Mass352.32
IUPAC Nameethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one
SMILESCC.CC(C)N1CCN(CCN2CCC3(CCNCC3)CC2=O)CC1
InChIInChI=1S/C18H34N4O.C2H6/c1-16(2)21-12-9-20(10-13-21)11-14-22-8-5-18(15-17(22)23)3-6-19-7-4-18;1-2/h16,19H,3-15H2,1-2H3;1-2H3
InChIKeyXQKGVCRANDKZFK-UHFFFAOYSA-N
XLogP2.03
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one?
The IUPAC name of ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one (CID 155702545) is ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one.
What is the SMILES notation for ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one?
The canonical SMILES for ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one is CC.CC(C)N1CCN(CCN2CCC3(CCNCC3)CC2=O)CC1.
What is the InChIKey of ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one?
The InChIKey is XQKGVCRANDKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O.C2H6/c1-16(2)21-12-9-20(10-13-21)11-14-22-8-5-18(15-17(22)23)3-6-19-7-4-18;1-2/h16,19H,3-15H2,1-2H3;1-2H3.
What are the key properties of ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one?
ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one has a molecular weight of 352.57 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-3,9-diazaspiro[5.5]undecan-4-one is sourced from PubChem (CID 155702545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).