4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide

C18H20ClN3O — CID 22149356

IUPAC4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O/c19-16-11-9-15(10-12-16)17(23)22-18(20)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H3,20,21,22,23)
InChIKeyOMWCMLUPDMDENE-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.41
Rot. Bonds6

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

4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide (PubChem CID 22149356) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
PubChem CID22149356
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O/c19-16-11-9-15(10-12-16)17(23)22-18(20)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H3,20,21,22,23)
InChIKeyOMWCMLUPDMDENE-UHFFFAOYSA-N
XLogP3.41
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.41
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 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide (CID 22149356) is 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide is N/C(=N\CCCCc1ccccc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The InChIKey is OMWCMLUPDMDENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c19-16-11-9-15(10-12-16)17(23)22-18(20)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H3,20,21,22,23).
What are the key properties of 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide has a molecular weight of 329.83 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide is sourced from PubChem (CID 22149356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).