4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide

C16H19ClIN3O — CID 69184026

IUPAC4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide
SMILESCn1cc(-c2ccc(I)cc2)nc1CCNC(=O)CCCCl
InChIInChI=1S/C16H19ClIN3O/c1-21-11-14(12-4-6-13(18)7-5-12)20-15(21)8-10-19-16(22)3-2-9-17/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)
InChIKeyVMHSSRBEPZDKJA-UHFFFAOYSA-N
MW431.71 g/mol
LogP3.37
Rot. Bonds7

About 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide

4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide (PubChem CID 69184026) has the molecular formula C16H19ClIN3O and a molecular weight of 431.71 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide
PubChem CID69184026
Molecular FormulaC16H19ClIN3O
Molecular Weight431.71 g/mol
Exact Mass431.03
IUPAC Name4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide
SMILESCn1cc(-c2ccc(I)cc2)nc1CCNC(=O)CCCCl
InChIInChI=1S/C16H19ClIN3O/c1-21-11-14(12-4-6-13(18)7-5-12)20-15(21)8-10-19-16(22)3-2-9-17/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)
InChIKeyVMHSSRBEPZDKJA-UHFFFAOYSA-N
XLogP3.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide (CID 69184026) is 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide is Cn1cc(-c2ccc(I)cc2)nc1CCNC(=O)CCCCl.
What is the InChIKey of 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide?
The InChIKey is VMHSSRBEPZDKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClIN3O/c1-21-11-14(12-4-6-13(18)7-5-12)20-15(21)8-10-19-16(22)3-2-9-17/h4-7,11H,2-3,8-10H2,1H3,(H,19,22).
What are the key properties of 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide?
4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide has a molecular weight of 431.71 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-iodophenyl)-1-methylimidazol-2-yl]ethyl]butanamide is sourced from PubChem (CID 69184026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).