N-(N'-benzylcarbamimidoyl)-4-methylbenzamide

C16H17N3O — CID 11780499

IUPACN-(N'-benzylcarbamimidoyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(N)=N/Cc2ccccc2)cc1
InChIInChI=1S/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)
InChIKeyHDTLMHJDLUFEAL-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.24
Rot. Bonds3

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

N-(N'-benzylcarbamimidoyl)-4-methylbenzamide (PubChem CID 11780499) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is N-(N'-benzylcarbamimidoyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(N'-benzylcarbamimidoyl)-4-methylbenzamide
PubChem CID11780499
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC NameN-(N'-benzylcarbamimidoyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(N)=N/Cc2ccccc2)cc1
InChIInChI=1S/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)
InChIKeyHDTLMHJDLUFEAL-UHFFFAOYSA-N
XLogP2.24
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(N'-benzylcarbamimidoyl)-4-methylbenzamide?
The IUPAC name of N-(N'-benzylcarbamimidoyl)-4-methylbenzamide (CID 11780499) is N-(N'-benzylcarbamimidoyl)-4-methylbenzamide.
What is the SMILES notation for N-(N'-benzylcarbamimidoyl)-4-methylbenzamide?
The canonical SMILES for N-(N'-benzylcarbamimidoyl)-4-methylbenzamide is Cc1ccc(C(=O)N/C(N)=N/Cc2ccccc2)cc1.
What is the InChIKey of N-(N'-benzylcarbamimidoyl)-4-methylbenzamide?
The InChIKey is HDTLMHJDLUFEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20).
What are the key properties of N-(N'-benzylcarbamimidoyl)-4-methylbenzamide?
N-(N'-benzylcarbamimidoyl)-4-methylbenzamide has a molecular weight of 267.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-benzylcarbamimidoyl)-4-methylbenzamide is sourced from PubChem (CID 11780499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).