N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide

C14H19N3O4 — CID 76932762

IUPACN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide
SMILESCN(Cc1cccc(C(N)=NO)c1)C(=O)C1COCCO1
InChIInChI=1S/C14H19N3O4/c1-17(14(18)12-9-20-5-6-21-12)8-10-3-2-4-11(7-10)13(15)16-19/h2-4,7,12,19H,5-6,8-9H2,1H3,(H2,15,16)
InChIKeyIGTBGEDAHXCDQB-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.15
Rot. Bonds4

About N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide (PubChem CID 76932762) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide
PubChem CID76932762
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide
SMILESCN(Cc1cccc(C(N)=NO)c1)C(=O)C1COCCO1
InChIInChI=1S/C14H19N3O4/c1-17(14(18)12-9-20-5-6-21-12)8-10-3-2-4-11(7-10)13(15)16-19/h2-4,7,12,19H,5-6,8-9H2,1H3,(H2,15,16)
InChIKeyIGTBGEDAHXCDQB-UHFFFAOYSA-N
XLogP0.15
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
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

1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide
CID 55141744
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide
CID 114822675
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
CID 76932782
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 43333102
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide
CID 76979502
N-(3-carbamothioylphenyl)-N-methyl-1,4-dioxane-2-carboxamide
CID 62971347
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
3-[[cyclopropylmethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77052477
3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904078
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702

Frequently Asked Questions

What is the IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide (CID 76932762) is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide is CN(Cc1cccc(C(N)=NO)c1)C(=O)C1COCCO1.
What is the InChIKey of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is IGTBGEDAHXCDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-17(14(18)12-9-20-5-6-21-12)8-10-3-2-4-11(7-10)13(15)16-19/h2-4,7,12,19H,5-6,8-9H2,1H3,(H2,15,16).
What are the key properties of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide?
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 76932762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).