2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide

C25H27ClN4O3 — CID 16978893

IUPAC2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)Cn1c(CCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C25H27ClN4O3/c1-3-15-29(16-4-2)25(32)17-30-22-8-6-5-7-21(22)28-23(30)13-14-27-24(31)18-33-20-11-9-19(26)10-12-20/h3-12H,1-2,13-18H2,(H,27,31)
InChIKeyARLYJBOETPJEDU-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.63
Rot. Bonds12

About 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide

2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide (PubChem CID 16978893) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
PubChem CID16978893
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)Cn1c(CCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C25H27ClN4O3/c1-3-15-29(16-4-2)25(32)17-30-22-8-6-5-7-21(22)28-23(30)13-14-27-24(31)18-33-20-11-9-19(26)10-12-20/h3-12H,1-2,13-18H2,(H,27,31)
InChIKeyARLYJBOETPJEDU-UHFFFAOYSA-N
XLogP3.63
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16986503
2-[2-[5-[[2-(4-chlorophenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16993286
N-[2-[1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974510
2-(4-chlorophenoxy)-N-[2-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]acetamide
CID 16978766
2-(4-chlorophenoxy)-N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978882
N-benzyl-2-[2-[5-[[2-(4-chlorophenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-methylacetamide
CID 16993297
2-(4-chlorophenoxy)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 16978760
2-[2-[2-[(2-phenoxyacetyl)amino]ethyl]benzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16978567
2-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16998268
2-(4-chlorophenoxy)-N-[2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978821
N-[3-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986364
2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16971361

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide (CID 16978893) is 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)Cn1c(CCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is ARLYJBOETPJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-3-15-29(16-4-2)25(32)17-30-22-8-6-5-7-21(22)28-23(30)13-14-27-24(31)18-33-20-11-9-19(26)10-12-20/h3-12H,1-2,13-18H2,(H,27,31).
What are the key properties of 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide?
2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 466.97 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 16978893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).