N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide

C28H26ClN3O4 — CID 141413636

IUPACN-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide
SMILESCCOCCOCCOc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIInChI=1S/C28H26ClN3O4/c1-2-34-14-15-35-16-17-36-26-12-9-21(28-31-23-11-10-22(29)19-24(23)32-28)18-25(26)30-27(33)13-8-20-6-4-3-5-7-20/h3-7,9-12,18-19H,2,14-17H2,1H3,(H,30,33)(H,31,32)
InChIKeyAHVZCJOJFMBASR-UHFFFAOYSA-N
MW503.99 g/mol
LogP5.31
Rot. Bonds10

About N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide

N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide (PubChem CID 141413636) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide
PubChem CID141413636
Molecular FormulaC28H26ClN3O4
Molecular Weight503.99 g/mol
Exact Mass503.16
IUPAC NameN-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide
SMILESCCOCCOCCOc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIInChI=1S/C28H26ClN3O4/c1-2-34-14-15-35-16-17-36-26-12-9-21(28-31-23-11-10-22(29)19-24(23)32-28)18-25(26)30-27(33)13-8-20-6-4-3-5-7-20/h3-7,9-12,18-19H,2,14-17H2,1H3,(H,30,33)(H,31,32)
InChIKeyAHVZCJOJFMBASR-UHFFFAOYSA-N
XLogP5.31
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075492
ethyl 2-[2-chloro-4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetate
CID 103596999
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675
N-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 17296439
2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetic acid
CID 45408654
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 17093159
N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide
CID 178075222
1-[2-[2-(2-ethoxyethoxy)phenyl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158016053
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
N-[2-(2-ethoxyethoxy)-5-(1H-imidazol-2-yl)phenyl]-3,4-difluorobenzamide
CID 175144515
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861
4-(6-chloro-1H-benzimidazol-2-yl)-N-ethylbenzamide
CID 100579654

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide (CID 141413636) is N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide is CCOCCOCCOc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1NC(=O)C#Cc1ccccc1.
What is the InChIKey of N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide?
The InChIKey is AHVZCJOJFMBASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-2-34-14-15-35-16-17-36-26-12-9-21(28-31-23-11-10-22(29)19-24(23)32-28)18-25(26)30-27(33)13-8-20-6-4-3-5-7-20/h3-7,9-12,18-19H,2,14-17H2,1H3,(H,30,33)(H,31,32).
What are the key properties of N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide?
N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide has a molecular weight of 503.99 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-1H-benzimidazol-2-yl)-2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 141413636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).