2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide

C19H23N3O — CID 22149271

IUPAC2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
SMILESCc1ccccc1C(=O)N/C(N)=N/CCCCc1ccccc1
InChIInChI=1S/C19H23N3O/c1-15-9-5-6-13-17(15)18(23)22-19(20)21-14-8-7-12-16-10-3-2-4-11-16/h2-6,9-11,13H,7-8,12,14H2,1H3,(H3,20,21,22,23)
InChIKeyARBHZAIGPOZDTK-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.06
Rot. Bonds6

About 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide

2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide (PubChem CID 22149271) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
PubChem CID22149271
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
SMILESCc1ccccc1C(=O)N/C(N)=N/CCCCc1ccccc1
InChIInChI=1S/C19H23N3O/c1-15-9-5-6-13-17(15)18(23)22-19(20)21-14-8-7-12-16-10-3-2-4-11-16/h2-6,9-11,13H,7-8,12,14H2,1H3,(H3,20,21,22,23)
InChIKeyARBHZAIGPOZDTK-UHFFFAOYSA-N
XLogP3.06
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The IUPAC name of 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide (CID 22149271) is 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide is Cc1ccccc1C(=O)N/C(N)=N/CCCCc1ccccc1.
What is the InChIKey of 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The InChIKey is ARBHZAIGPOZDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-15-9-5-6-13-17(15)18(23)22-19(20)21-14-8-7-12-16-10-3-2-4-11-16/h2-6,9-11,13H,7-8,12,14H2,1H3,(H3,20,21,22,23).
What are the key properties of 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide has a molecular weight of 309.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide is sourced from PubChem (CID 22149271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).