N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C12H25N3O2 — CID 76926234

IUPACN-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCCC(C)N(CC)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C12H25N3O2/c1-6-9(5)15(7-2)12(16)10(8(3)4)11(13)14-17/h8-10,17H,6-7H2,1-5H3,(H2,13,14)
InChIKeyFPXMCOJUGYYODI-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.65
Rot. Bonds6

About N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 76926234) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID76926234
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC NameN-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCCC(C)N(CC)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C12H25N3O2/c1-6-9(5)15(7-2)12(16)10(8(3)4)11(13)14-17/h8-10,17H,6-7H2,1-5H3,(H2,13,14)
InChIKeyFPXMCOJUGYYODI-UHFFFAOYSA-N
XLogP1.65
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.65
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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Related Compounds

N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-3-methylbutanamide
CID 76924055
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide
CID 79491505
N-cyclopropyl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925783
2-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N,3-dimethylbutanamide
CID 104553323
3-amino-N-ethyl-3-hydroxyimino-2-methyl-N-(2-methylbutyl)propanamide
CID 79469921
3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide
CID 76926379
N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylphenyl)butanamide
CID 76925161
1-butan-2-yl-1-ethyl-2-hydroxyguanidine
CID 76944346
2-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbutanamide
CID 76926122
N,N-bis(2-ethoxyethyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 82938492
2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76926837
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 76923943

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 76926234) is N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CCC(C)N(CC)C(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is FPXMCOJUGYYODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-6-9(5)15(7-2)12(16)10(8(3)4)11(13)14-17/h8-10,17H,6-7H2,1-5H3,(H2,13,14).
What are the key properties of N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 243.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 76926234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).