4-chloro-N-(3-imidazol-1-ylpropyl)benzamide

C13H14ClN3O — CID 2842664

IUPAC4-chloro-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O/c14-12-4-2-11(3-5-12)13(18)16-6-1-8-17-9-7-15-10-17/h2-5,7,9-10H,1,6,8H2,(H,16,18)
InChIKeyXUNSSOOHHSMODL-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.36
Rot. Bonds5

About 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide

4-chloro-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 2842664) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID2842664
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-chloro-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O/c14-12-4-2-11(3-5-12)13(18)16-6-1-8-17-9-7-15-10-17/h2-5,7,9-10H,1,6,8H2,(H,16,18)
InChIKeyXUNSSOOHHSMODL-UHFFFAOYSA-N
XLogP2.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide (CID 2842664) is 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide is O=C(NCCCn1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is XUNSSOOHHSMODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-12-4-2-11(3-5-12)13(18)16-6-1-8-17-9-7-15-10-17/h2-5,7,9-10H,1,6,8H2,(H,16,18).
What are the key properties of 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide?
4-chloro-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 263.73 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 2842664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).