N-(N'-butylcarbamimidoyl)-4-methylbenzamide

C13H19N3O — CID 10955473

IUPACN-(N'-butylcarbamimidoyl)-4-methylbenzamide
SMILESCCCC/N=C(\N)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19N3O/c1-3-4-9-15-13(14)16-12(17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H3,14,15,16,17)
InChIKeyALSYKIYWLYFZIK-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.84
Rot. Bonds4

About N-(N'-butylcarbamimidoyl)-4-methylbenzamide

N-(N'-butylcarbamimidoyl)-4-methylbenzamide (PubChem CID 10955473) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-(N'-butylcarbamimidoyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(N'-butylcarbamimidoyl)-4-methylbenzamide
PubChem CID10955473
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-(N'-butylcarbamimidoyl)-4-methylbenzamide
SMILESCCCC/N=C(\N)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19N3O/c1-3-4-9-15-13(14)16-12(17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H3,14,15,16,17)
InChIKeyALSYKIYWLYFZIK-UHFFFAOYSA-N
XLogP1.84
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Benzoylurea
CID 69190
N-(4,5-Dihydro-1,3-thiazol-2-yl)-4-methylbenzamide
CID 776902
N-(Aminoiminomethyl)benzamide
CID 76630
3M-519S
CID 4553009
N-(4-Methyl-benzoyl)-N''-phenethyl-guanidine
CID 22149251
N-(2-methyl-3-oxo-2,3-dihydro-1,2,4-thiadiazol-5-yl)benzenecarboxamide
CID 1486935
4-methyl-N-(2-methyl-3-oxo-2,3-dihydro-1,2,4-thiadiazol-5-yl)benzenecarboxamide
CID 1486937
N-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)benzamide
CID 2948240
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-isopropylbenzamide
CID 802139
N-(Aminocarbonyl)-4-methylbenzamide
CID 99274
N-(3-hydroxy-1,2,4-thiadiazol-5-yl)-4-methylbenzenecarboxamide
CID 1475545
N-[2-(3-methyl-1-oxobutyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
CID 3797802

Frequently Asked Questions

What is the IUPAC name of N-(N'-butylcarbamimidoyl)-4-methylbenzamide?
The IUPAC name of N-(N'-butylcarbamimidoyl)-4-methylbenzamide (CID 10955473) is N-(N'-butylcarbamimidoyl)-4-methylbenzamide.
What is the SMILES notation for N-(N'-butylcarbamimidoyl)-4-methylbenzamide?
The canonical SMILES for N-(N'-butylcarbamimidoyl)-4-methylbenzamide is CCCC/N=C(\N)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-(N'-butylcarbamimidoyl)-4-methylbenzamide?
The InChIKey is ALSYKIYWLYFZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-4-9-15-13(14)16-12(17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H3,14,15,16,17).
What are the key properties of N-(N'-butylcarbamimidoyl)-4-methylbenzamide?
N-(N'-butylcarbamimidoyl)-4-methylbenzamide has a molecular weight of 233.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-butylcarbamimidoyl)-4-methylbenzamide is sourced from PubChem (CID 10955473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).