4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide

C12H23N3O4 — CID 77035784

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide
SMILESCCC(COC)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O4/c1-3-9(8-18-2)14-11(16)12(10(13)15-17)4-6-19-7-5-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyNMSMWWWIJBSVPD-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.07
Rot. Bonds6

About 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide (PubChem CID 77035784) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide
PubChem CID77035784
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide
SMILESCCC(COC)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O4/c1-3-9(8-18-2)14-11(16)12(10(13)15-17)4-6-19-7-5-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyNMSMWWWIJBSVPD-UHFFFAOYSA-N
XLogP0.07
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 ≤ 50.07
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-hexan-3-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76935993
N-(1-cyclopropylbutan-2-yl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 77014658
N-hexan-3-yl-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76935982
1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 113495161
N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920265
1-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)cyclohexane-1-carboxamide
CID 76930746
4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
CID 82961261
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
CID 76951306
4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide
CID 113485856

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide (CID 77035784) is 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide is CCC(COC)NC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide?
The InChIKey is NMSMWWWIJBSVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-3-9(8-18-2)14-11(16)12(10(13)15-17)4-6-19-7-5-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide 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 4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 77035784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).