ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane

C25H54N2O2 — CID 169214998

IUPACethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane
SMILESCC.CC.CC(C)CCCN1CCOC2(CCN(C(=O)C(C)C)CC2)C1.CCC
InChIInChI=1S/C18H34N2O2.C3H8.2C2H6/c1-15(2)6-5-9-19-12-13-22-18(14-19)7-10-20(11-8-18)17(21)16(3)4;1-3-2;2*1-2/h15-16H,5-14H2,1-4H3;3H2,1-2H3;2*1-2H3
InChIKeyKFFAMJLNBJOQBD-UHFFFAOYSA-N
MW414.72 g/mol
LogP6.24
Rot. Bonds5

About ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane

ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane (PubChem CID 169214998) has the molecular formula C25H54N2O2 and a molecular weight of 414.72 g/mol. Its IUPAC name is ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane.

Molecular Properties

Compound Nameethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane
PubChem CID169214998
Molecular FormulaC25H54N2O2
Molecular Weight414.72 g/mol
Exact Mass414.42
IUPAC Nameethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane
SMILESCC.CC.CC(C)CCCN1CCOC2(CCN(C(=O)C(C)C)CC2)C1.CCC
InChIInChI=1S/C18H34N2O2.C3H8.2C2H6/c1-15(2)6-5-9-19-12-13-22-18(14-19)7-10-20(11-8-18)17(21)16(3)4;1-3-2;2*1-2/h15-16H,5-14H2,1-4H3;3H2,1-2H3;2*1-2H3
InChIKeyKFFAMJLNBJOQBD-UHFFFAOYSA-N
XLogP6.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane?
The IUPAC name of ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane (CID 169214998) is ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane.
What is the SMILES notation for ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane?
The canonical SMILES for ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane is CC.CC.CC(C)CCCN1CCOC2(CCN(C(=O)C(C)C)CC2)C1.CCC.
What is the InChIKey of ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane?
The InChIKey is KFFAMJLNBJOQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2.C3H8.2C2H6/c1-15(2)6-5-9-19-12-13-22-18(14-19)7-10-20(11-8-18)17(21)16(3)4;1-3-2;2*1-2/h15-16H,5-14H2,1-4H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane?
ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane has a molecular weight of 414.72 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;propane is sourced from PubChem (CID 169214998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).