2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide

C12H25N3O3 — CID 76923557

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)C(C(=O)N(CCCO)C(C)C)C(N)=NO
InChIInChI=1S/C12H25N3O3/c1-8(2)10(11(13)14-18)12(17)15(9(3)4)6-5-7-16/h8-10,16,18H,5-7H2,1-4H3,(H2,13,14)
InChIKeyPKXPWQKMWWMKCI-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.62
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide (PubChem CID 76923557) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide
PubChem CID76923557
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)C(C(=O)N(CCCO)C(C)C)C(N)=NO
InChIInChI=1S/C12H25N3O3/c1-8(2)10(11(13)14-18)12(17)15(9(3)4)6-5-7-16/h8-10,16,18H,5-7H2,1-4H3,(H2,13,14)
InChIKeyPKXPWQKMWWMKCI-UHFFFAOYSA-N
XLogP0.62
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide (CID 76923557) is 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide is CC(C)C(C(=O)N(CCCO)C(C)C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide?
The InChIKey is PKXPWQKMWWMKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8(2)10(11(13)14-18)12(17)15(9(3)4)6-5-7-16/h8-10,16,18H,5-7H2,1-4H3,(H2,13,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 259.35 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 76923557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).