2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide

C15H31N3O2 — CID 79491505

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide
SMILESCCC(CC)N(CC(C)C)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C15H31N3O2/c1-7-12(8-2)18(9-10(3)4)15(19)13(11(5)6)14(16)17-20/h10-13,20H,7-9H2,1-6H3,(H2,16,17)
InChIKeyDKJBKTWNTCHSRB-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.68
Rot. Bonds8

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide (PubChem CID 79491505) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide
PubChem CID79491505
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide
SMILESCCC(CC)N(CC(C)C)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C15H31N3O2/c1-7-12(8-2)18(9-10(3)4)15(19)13(11(5)6)14(16)17-20/h10-13,20H,7-9H2,1-6H3,(H2,16,17)
InChIKeyDKJBKTWNTCHSRB-UHFFFAOYSA-N
XLogP2.68
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide (CID 79491505) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide is CCC(CC)N(CC(C)C)C(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide?
The InChIKey is DKJBKTWNTCHSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-7-12(8-2)18(9-10(3)4)15(19)13(11(5)6)14(16)17-20/h10-13,20H,7-9H2,1-6H3,(H2,16,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide has a molecular weight of 285.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide is sourced from PubChem (CID 79491505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).