2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide

C12H23N3O4 — CID 104764646

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide
SMILESCOC1(CNC(=O)C(C(N)=NO)C(C)C)CCOC1
InChIInChI=1S/C12H23N3O4/c1-8(2)9(10(13)15-17)11(16)14-6-12(18-3)4-5-19-7-12/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyQYUWOTRGTGNFOR-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.07
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide (PubChem CID 104764646) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide
PubChem CID104764646
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide
SMILESCOC1(CNC(=O)C(C(N)=NO)C(C)C)CCOC1
InChIInChI=1S/C12H23N3O4/c1-8(2)9(10(13)15-17)11(16)14-6-12(18-3)4-5-19-7-12/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyQYUWOTRGTGNFOR-UHFFFAOYSA-N
XLogP-0.07
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-hydroxy-2-[(3-methoxyoxolan-3-yl)methylamino]propanimidamide
CID 104762099
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]butanediamide
CID 113450284
(2S)-2-amino-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylpentanamide
CID 113450272
N-[(3-methoxyoxolan-3-yl)methyl]-2-(methylamino)propanamide
CID 104761397
2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537472
propan-2-yl N-[(3-methoxyoxolan-3-yl)methyl]carbamate
CID 116657841
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]propanamide
CID 104764442
2-[(3-methoxyoxolan-3-yl)methylamino]propanamide
CID 104704803
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide
CID 63831085
1-carbamothioyl-N-[(3-methoxyoxolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 104761733
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]acetamide
CID 104761415

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide (CID 104764646) is 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide is COC1(CNC(=O)C(C(N)=NO)C(C)C)CCOC1.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide?
The InChIKey is QYUWOTRGTGNFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(2)9(10(13)15-17)11(16)14-6-12(18-3)4-5-19-7-12/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide has a molecular weight of 273.33 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 104764646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).