N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide

C16H31N3O3 — CID 142874376

IUPACN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide
SMILESC=C(CC(CC(C)C)C(=O)NC(C(=O)NC)C(C)(C)C)NO
InChIInChI=1S/C16H31N3O3/c1-10(2)8-12(9-11(3)19-22)14(20)18-13(15(21)17-7)16(4,5)6/h10,12-13,19,22H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,20)
InChIKeyIXQQBXBZNPZPER-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.81
Rot. Bonds8

About N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide (PubChem CID 142874376) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide
PubChem CID142874376
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide
SMILESC=C(CC(CC(C)C)C(=O)NC(C(=O)NC)C(C)(C)C)NO
InChIInChI=1S/C16H31N3O3/c1-10(2)8-12(9-11(3)19-22)14(20)18-13(15(21)17-7)16(4,5)6/h10,12-13,19,22H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,20)
InChIKeyIXQQBXBZNPZPER-UHFFFAOYSA-N
XLogP1.81
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide?
The IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide (CID 142874376) is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide?
The canonical SMILES for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide is C=C(CC(CC(C)C)C(=O)NC(C(=O)NC)C(C)(C)C)NO.
What is the InChIKey of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide?
The InChIKey is IXQQBXBZNPZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-10(2)8-12(9-11(3)19-22)14(20)18-13(15(21)17-7)16(4,5)6/h10,12-13,19,22H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,20).
What are the key properties of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide?
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide has a molecular weight of 313.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide is sourced from PubChem (CID 142874376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).