ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one

C24H50N2O — CID 167544261

IUPACethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one
SMILESCC.CC(C)C.CC(C)C.CC(C)C1=CNC(=O)NC(C(C)C)=C1C(C)C
InChIInChI=1S/C14H24N2O.2C4H10.C2H6/c1-8(2)11-7-15-14(17)16-13(10(5)6)12(11)9(3)4;2*1-4(2)3;1-2/h7-10H,1-6H3,(H2,15,16,17);2*4H,1-3H3;1-2H3
InChIKeyBOXAFOABELVDBD-UHFFFAOYSA-N
MW382.68 g/mol
LogP7.76
Rot. Bonds3

About ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one

ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one (PubChem CID 167544261) has the molecular formula C24H50N2O and a molecular weight of 382.68 g/mol. Its IUPAC name is ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one.

Molecular Properties

Compound Nameethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one
PubChem CID167544261
Molecular FormulaC24H50N2O
Molecular Weight382.68 g/mol
Exact Mass382.39
IUPAC Nameethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one
SMILESCC.CC(C)C.CC(C)C.CC(C)C1=CNC(=O)NC(C(C)C)=C1C(C)C
InChIInChI=1S/C14H24N2O.2C4H10.C2H6/c1-8(2)11-7-15-14(17)16-13(10(5)6)12(11)9(3)4;2*1-4(2)3;1-2/h7-10H,1-6H3,(H2,15,16,17);2*4H,1-3H3;1-2H3
InChIKeyBOXAFOABELVDBD-UHFFFAOYSA-N
XLogP7.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one?
The IUPAC name of ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one (CID 167544261) is ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one.
What is the SMILES notation for ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one?
The canonical SMILES for ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one is CC.CC(C)C.CC(C)C.CC(C)C1=CNC(=O)NC(C(C)C)=C1C(C)C.
What is the InChIKey of ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one?
The InChIKey is BOXAFOABELVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O.2C4H10.C2H6/c1-8(2)11-7-15-14(17)16-13(10(5)6)12(11)9(3)4;2*1-4(2)3;1-2/h7-10H,1-6H3,(H2,15,16,17);2*4H,1-3H3;1-2H3.
What are the key properties of ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one?
ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one has a molecular weight of 382.68 g/mol, XLogP of 7.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one is sourced from PubChem (CID 167544261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).