N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane

C22H42N4O2 — CID 166115816

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane
SMILESC=CC=C.CC.CC(C)C(C(N)=O)N(C)C(=O)N1CCC2(CCN(C)C2)CC1
InChIInChI=1S/C16H30N4O2.C4H6.C2H6/c1-12(2)13(14(17)21)19(4)15(22)20-9-6-16(7-10-20)5-8-18(3)11-16;1-3-4-2;1-2/h12-13H,5-11H2,1-4H3,(H2,17,21);3-4H,1-2H2;1-2H3
InChIKeyBUHZUANNASYARV-UHFFFAOYSA-N
MW394.60 g/mol
LogP3.35
Rot. Bonds4

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane

N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane (PubChem CID 166115816) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane
PubChem CID166115816
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane
SMILESC=CC=C.CC.CC(C)C(C(N)=O)N(C)C(=O)N1CCC2(CCN(C)C2)CC1
InChIInChI=1S/C16H30N4O2.C4H6.C2H6/c1-12(2)13(14(17)21)19(4)15(22)20-9-6-16(7-10-20)5-8-18(3)11-16;1-3-4-2;1-2/h12-13H,5-11H2,1-4H3,(H2,17,21);3-4H,1-2H2;1-2H3
InChIKeyBUHZUANNASYARV-UHFFFAOYSA-N
XLogP3.35
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane (CID 166115816) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane is C=CC=C.CC.CC(C)C(C(N)=O)N(C)C(=O)N1CCC2(CCN(C)C2)CC1.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane?
The InChIKey is BUHZUANNASYARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.C4H6.C2H6/c1-12(2)13(14(17)21)19(4)15(22)20-9-6-16(7-10-20)5-8-18(3)11-16;1-3-4-2;1-2/h12-13H,5-11H2,1-4H3,(H2,17,21);3-4H,1-2H2;1-2H3.
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane has a molecular weight of 394.60 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;buta-1,3-diene;ethane is sourced from PubChem (CID 166115816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).