2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide

C18H19Cl2N3O — CID 22149278

IUPAC2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2N3O/c19-14-9-10-16(20)15(12-14)17(24)23-18(21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H3,21,22,23,24)
InChIKeyKFSUDIJCOCIUMS-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.06
Rot. Bonds6

About 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide

2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide (PubChem CID 22149278) has the molecular formula C18H19Cl2N3O and a molecular weight of 364.28 g/mol. Its IUPAC name is 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
PubChem CID22149278
Molecular FormulaC18H19Cl2N3O
Molecular Weight364.28 g/mol
Exact Mass363.09
IUPAC Name2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2N3O/c19-14-9-10-16(20)15(12-14)17(24)23-18(21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H3,21,22,23,24)
InChIKeyKFSUDIJCOCIUMS-UHFFFAOYSA-N
XLogP4.06
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.06
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 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide (CID 22149278) is 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide is N/C(=N\CCCCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The InChIKey is KFSUDIJCOCIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O/c19-14-9-10-16(20)15(12-14)17(24)23-18(21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H3,21,22,23,24).
What are the key properties of 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide has a molecular weight of 364.28 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide is sourced from PubChem (CID 22149278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).