N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide

C13H17N3O2 — CID 77001320

IUPACN-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(C(N)=NO)cc1)C1CC1
InChIInChI=1S/C13H17N3O2/c1-16(11-6-7-11)12(17)8-9-2-4-10(5-3-9)13(14)15-18/h2-5,11,18H,6-8H2,1H3,(H2,14,15)
InChIKeyPCCYPZJHOKBMNH-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.94
Rot. Bonds4

About N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide

N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide (PubChem CID 77001320) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
PubChem CID77001320
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(C(N)=NO)cc1)C1CC1
InChIInChI=1S/C13H17N3O2/c1-16(11-6-7-11)12(17)8-9-2-4-10(5-3-9)13(14)15-18/h2-5,11,18H,6-8H2,1H3,(H2,14,15)
InChIKeyPCCYPZJHOKBMNH-UHFFFAOYSA-N
XLogP0.94
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(4-aminophenyl)-N-cyclopropyl-N-methylacetamide
CID 43264480
2-(4-carbamothioylphenyl)-N-cyclopentyl-N-methylacetamide
CID 63590526
2-(4-aminophenyl)-N-cyclobutyl-N-methylacetamide
CID 115739567
2-(4-carbamothioylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 63589266
N'-hydroxy-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 76904120
N-(4-aminocyclohexyl)-2-(4-chlorophenyl)-N-methylacetamide
CID 79121866
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 77000986
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112663195
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-methylcyclopentyl)methyl]acetamide
CID 107420165
N-(4-aminocyclohexyl)-N-methyl-2-phenylacetamide
CID 79121383
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,N-bis(2-hydroxyethyl)acetamide
CID 77001853
N-butan-2-yl-N-ethyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77001522

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide?
The IUPAC name of N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide (CID 77001320) is N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide?
The canonical SMILES for N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide is CN(C(=O)Cc1ccc(C(N)=NO)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide?
The InChIKey is PCCYPZJHOKBMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(11-6-7-11)12(17)8-9-2-4-10(5-3-9)13(14)15-18/h2-5,11,18H,6-8H2,1H3,(H2,14,15).
What are the key properties of N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide?
N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide has a molecular weight of 247.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide is sourced from PubChem (CID 77001320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).