N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide

C21H21ClIN3O — CID 18733805

IUPACN-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide
SMILESCCN(Cc1nc2ccc(Cl)cc2n1CC1CC1)C(=O)c1cccc(I)c1
InChIInChI=1S/C21H21ClIN3O/c1-2-25(21(27)15-4-3-5-17(23)10-15)13-20-24-18-9-8-16(22)11-19(18)26(20)12-14-6-7-14/h3-5,8-11,14H,2,6-7,12-13H2,1H3
InChIKeyHYESVSWBIRQMGG-UHFFFAOYSA-N
MW493.78 g/mol
LogP5.37
Rot. Bonds6

About N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide

N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide (PubChem CID 18733805) has the molecular formula C21H21ClIN3O and a molecular weight of 493.78 g/mol. Its IUPAC name is N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide.

Molecular Properties

Compound NameN-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide
PubChem CID18733805
Molecular FormulaC21H21ClIN3O
Molecular Weight493.78 g/mol
Exact Mass493.04
IUPAC NameN-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide
SMILESCCN(Cc1nc2ccc(Cl)cc2n1CC1CC1)C(=O)c1cccc(I)c1
InChIInChI=1S/C21H21ClIN3O/c1-2-25(21(27)15-4-3-5-17(23)10-15)13-20-24-18-9-8-16(22)11-19(18)26(20)12-14-6-7-14/h3-5,8-11,14H,2,6-7,12-13H2,1H3
InChIKeyHYESVSWBIRQMGG-UHFFFAOYSA-N
XLogP5.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.78
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide?
The IUPAC name of N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide (CID 18733805) is N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide.
What is the SMILES notation for N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide?
The canonical SMILES for N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide is CCN(Cc1nc2ccc(Cl)cc2n1CC1CC1)C(=O)c1cccc(I)c1.
What is the InChIKey of N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide?
The InChIKey is HYESVSWBIRQMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClIN3O/c1-2-25(21(27)15-4-3-5-17(23)10-15)13-20-24-18-9-8-16(22)11-19(18)26(20)12-14-6-7-14/h3-5,8-11,14H,2,6-7,12-13H2,1H3.
What are the key properties of N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide?
N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide has a molecular weight of 493.78 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide is sourced from PubChem (CID 18733805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).