N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

C14H22N4O3 — CID 80598910

IUPACN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCc1noc(C)c1C(C)NC(=O)C1(C(N)=NO)CC(C)C1
InChIInChI=1S/C14H22N4O3/c1-7-5-14(6-7,12(15)17-20)13(19)16-8(2)11-9(3)18-21-10(11)4/h7-8,20H,5-6H2,1-4H3,(H2,15,17)(H,16,19)
InChIKeyIAQAOZDRTFLMRT-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.63
Rot. Bonds4

About N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80598910) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80598910
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC NameN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCc1noc(C)c1C(C)NC(=O)C1(C(N)=NO)CC(C)C1
InChIInChI=1S/C14H22N4O3/c1-7-5-14(6-7,12(15)17-20)13(19)16-8(2)11-9(3)18-21-10(11)4/h7-8,20H,5-6H2,1-4H3,(H2,15,17)(H,16,19)
InChIKeyIAQAOZDRTFLMRT-UHFFFAOYSA-N
XLogP1.63
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.63
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-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80598884
4-amino-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyloxolane-3-carboxamide
CID 79236389
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 79238531
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]azetidine-3-carboxamide
CID 79236864
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,2-difluoroacetamide
CID 103515802
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylurea
CID 115626660
N-[4-(furan-2-yl)butan-2-yl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80598644
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 79236899
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 79237806
2-(1-aminocyclopentyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]acetamide
CID 79236390
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 106375713
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 79242219

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (CID 80598910) is N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is Cc1noc(C)c1C(C)NC(=O)C1(C(N)=NO)CC(C)C1.
What is the InChIKey of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is IAQAOZDRTFLMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-7-5-14(6-7,12(15)17-20)13(19)16-8(2)11-9(3)18-21-10(11)4/h7-8,20H,5-6H2,1-4H3,(H2,15,17)(H,16,19).
What are the key properties of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80598910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).