N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide

C12H23N3O3 — CID 81327024

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide
SMILESCCC(CC)(NC(=O)C1CCC(C)O1)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-4-12(5-2,11(13)15-17)14-10(16)9-7-6-8(3)18-9/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyHPGLPRFCENVYPD-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.98
Rot. Bonds5

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide (PubChem CID 81327024) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide
PubChem CID81327024
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide
SMILESCCC(CC)(NC(=O)C1CCC(C)O1)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-4-12(5-2,11(13)15-17)14-10(16)9-7-6-8(3)18-9/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyHPGLPRFCENVYPD-UHFFFAOYSA-N
XLogP0.98
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.98
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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Related Compounds

N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide
CID 81330043
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyloxolane-2-carboxamide
CID 86789765
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide
CID 77021679
N-(2-amino-2-ethylbutyl)-5-methyloxolane-2-carboxamide
CID 115305753
N-(2-ethyl-2-hydroxybutyl)-5-methyloxolane-2-carboxamide
CID 81002733
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5-methyloxolane-2-carboxamide
CID 81326944
N-(2-amino-2-hydroxyiminoethyl)-5-methyl-N-propyloxolane-2-carboxamide
CID 81326683
[(5-methyloxolane-2-carbonyl)amino]thiourea
CID 81327300
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2,3-dimethylbutanamide
CID 77015636
2-cyclopropyl-2-[(5-methyloxolane-2-carbonyl)amino]propanoic acid
CID 81324373
3-ethoxy-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]propanamide
CID 55091838
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide
CID 79152660

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide (CID 81327024) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide is CCC(CC)(NC(=O)C1CCC(C)O1)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide?
The InChIKey is HPGLPRFCENVYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-12(5-2,11(13)15-17)14-10(16)9-7-6-8(3)18-9/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide has a molecular weight of 257.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 81327024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).