N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide

C13H17N3O2 — CID 76932795

IUPACN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
SMILESNC(=NO)c1cccc(CNC(=O)C2CCC2)c1
InChIInChI=1S/C13H17N3O2/c14-12(16-18)11-6-1-3-9(7-11)8-15-13(17)10-4-2-5-10/h1,3,6-7,10,18H,2,4-5,8H2,(H2,14,16)(H,15,17)
InChIKeyBNHUCBORSVOWJJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.20
Rot. Bonds4

About N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide (PubChem CID 76932795) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
PubChem CID76932795
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
SMILESNC(=NO)c1cccc(CNC(=O)C2CCC2)c1
InChIInChI=1S/C13H17N3O2/c14-12(16-18)11-6-1-3-9(7-11)8-15-13(17)10-4-2-5-10/h1,3,6-7,10,18H,2,4-5,8H2,(H2,14,16)(H,15,17)
InChIKeyBNHUCBORSVOWJJ-UHFFFAOYSA-N
XLogP1.20
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
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

N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-methylcyclopentane-1-carboxamide
CID 107182780
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
N-[(3-carbamoylphenyl)methyl]piperidine-3-carboxamide
CID 61274140
N-[(3-carbamoylphenyl)methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719111
N-benzylcyclobutanecarboxamide
CID 730128
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-iodobenzamide
CID 76932753
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-iodobenzamide
CID 76932775
N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
3-[(cyclobutanecarbonylamino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 71890389
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
CID 76982070

Frequently Asked Questions

What is the IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide (CID 76932795) is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide is NC(=NO)c1cccc(CNC(=O)C2CCC2)c1.
What is the InChIKey of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide?
The InChIKey is BNHUCBORSVOWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-12(16-18)11-6-1-3-9(7-11)8-15-13(17)10-4-2-5-10/h1,3,6-7,10,18H,2,4-5,8H2,(H2,14,16)(H,15,17).
What are the key properties of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide?
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide has a molecular weight of 247.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 76932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).