N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide

C12H25N3O2 — CID 77015636

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide
SMILESCCC(CC)(NC(=O)C(C)C(C)C)C(N)=NO
InChIInChI=1S/C12H25N3O2/c1-6-12(7-2,11(13)15-17)14-10(16)9(5)8(3)4/h8-9,17H,6-7H2,1-5H3,(H2,13,15)(H,14,16)
InChIKeyQZWJGCLCUXVSIW-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.70
Rot. Bonds6

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide (PubChem CID 77015636) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide
PubChem CID77015636
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide
SMILESCCC(CC)(NC(=O)C(C)C(C)C)C(N)=NO
InChIInChI=1S/C12H25N3O2/c1-6-12(7-2,11(13)15-17)14-10(16)9(5)8(3)4/h8-9,17H,6-7H2,1-5H3,(H2,13,15)(H,14,16)
InChIKeyQZWJGCLCUXVSIW-UHFFFAOYSA-N
XLogP1.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
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 N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide (CID 77015636) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide is CCC(CC)(NC(=O)C(C)C(C)C)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide?
The InChIKey is QZWJGCLCUXVSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-6-12(7-2,11(13)15-17)14-10(16)9(5)8(3)4/h8-9,17H,6-7H2,1-5H3,(H2,13,15)(H,14,16).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide has a molecular weight of 243.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide is sourced from PubChem (CID 77015636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).