ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one

C22H42N2O — CID 161498385

IUPACethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
SMILESCC.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)N1
InChIInChI=1S/C20H36N2O.C2H6/c1-11(2)16-17(12(3)4)19(14(7)8)22(15(9)10)20(23)21-18(16)13(5)6;1-2/h11-15H,1-10H3,(H,21,23);1-2H3
InChIKeyWGNBBMJABRGRMZ-UHFFFAOYSA-N
MW350.59 g/mol
LogP6.58
Rot. Bonds5

About ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one

ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one (PubChem CID 161498385) has the molecular formula C22H42N2O and a molecular weight of 350.59 g/mol. Its IUPAC name is ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Nameethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
PubChem CID161498385
Molecular FormulaC22H42N2O
Molecular Weight350.59 g/mol
Exact Mass350.33
IUPAC Nameethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
SMILESCC.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)N1
InChIInChI=1S/C20H36N2O.C2H6/c1-11(2)16-17(12(3)4)19(14(7)8)22(15(9)10)20(23)21-18(16)13(5)6;1-2/h11-15H,1-10H3,(H,21,23);1-2H3
InChIKeyWGNBBMJABRGRMZ-UHFFFAOYSA-N
XLogP6.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The IUPAC name of ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one (CID 161498385) is ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one.
What is the SMILES notation for ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The canonical SMILES for ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one is CC.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)N1.
What is the InChIKey of ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The InChIKey is WGNBBMJABRGRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O.C2H6/c1-11(2)16-17(12(3)4)19(14(7)8)22(15(9)10)20(23)21-18(16)13(5)6;1-2/h11-15H,1-10H3,(H,21,23);1-2H3.
What are the key properties of ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one has a molecular weight of 350.59 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one is sourced from PubChem (CID 161498385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).