4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide

C18H21N3O2 — CID 2908825

IUPAC4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C18H21N3O2/c1-18(2,3)14-8-4-13(5-9-14)17(22)20-15-10-6-12(7-11-15)16(19)21-23/h4-11,23H,1-3H3,(H2,19,21)(H,20,22)
InChIKeyJFHCLZQABPCVGB-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.33
Rot. Bonds3

About 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide

4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide (PubChem CID 2908825) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
PubChem CID2908825
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C18H21N3O2/c1-18(2,3)14-8-4-13(5-9-14)17(22)20-15-10-6-12(7-11-15)16(19)21-23/h4-11,23H,1-3H3,(H2,19,21)(H,20,22)
InChIKeyJFHCLZQABPCVGB-UHFFFAOYSA-N
XLogP3.33
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.33
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

4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pyridin-4-ylbenzamide
CID 58946084
N-(3-chloro-4-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333029
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
2,6-dihydroxy-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107690793
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide
CID 55182109
N-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 39088297
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
3-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 5233749
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(5-methyl-3-pyridinyl)benzamide
CID 107586259

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide (CID 2908825) is 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=NO)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide?
The InChIKey is JFHCLZQABPCVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-18(2,3)14-8-4-13(5-9-14)17(22)20-15-10-6-12(7-11-15)16(19)21-23/h4-11,23H,1-3H3,(H2,19,21)(H,20,22).
What are the key properties of 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide?
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide has a molecular weight of 311.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide is sourced from PubChem (CID 2908825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).