N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

C14H19N3O4 — CID 76919903

IUPACN-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)Nc1ccc2c(c1)OCO2)C(N)=NO
InChIInChI=1S/C14H19N3O4/c1-3-14(4-2,12(15)17-19)13(18)16-9-5-6-10-11(7-9)21-8-20-10/h5-7,19H,3-4,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyNHFVNBACMODRGZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.91
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76919903) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76919903
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)Nc1ccc2c(c1)OCO2)C(N)=NO
InChIInChI=1S/C14H19N3O4/c1-3-14(4-2,12(15)17-19)13(18)16-9-5-6-10-11(7-9)21-8-20-10/h5-7,19H,3-4,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyNHFVNBACMODRGZ-UHFFFAOYSA-N
XLogP1.91
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.91
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

3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919747
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N',N'-dipropylpropanediamide
CID 108966915
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
1-(1,3-benzodioxol-5-yl)-2-methylguanidine
CID 62379596
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
CID 79814694
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76919903) is N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(CC)(C(=O)Nc1ccc2c(c1)OCO2)C(N)=NO.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is NHFVNBACMODRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-14(4-2,12(15)17-19)13(18)16-9-5-6-10-11(7-9)21-8-20-10/h5-7,19H,3-4,8H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 293.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76919903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).