N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide

C25H23ClN4O5 — CID 46698014

IUPACN-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide
SMILESO=C(Cc1nc2ccccc2n1CC(O)COc1cccc([N+](=O)[O-])c1)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN4O5/c26-18-10-8-17(9-11-18)14-27-25(32)13-24-28-22-6-1-2-7-23(22)29(24)15-20(31)16-35-21-5-3-4-19(12-21)30(33)34/h1-12,20,31H,13-16H2,(H,27,32)
InChIKeyPLYFSSRMSCSIRQ-UHFFFAOYSA-N
MW494.94 g/mol
LogP3.90
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide (PubChem CID 46698014) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide
PubChem CID46698014
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide
SMILESO=C(Cc1nc2ccccc2n1CC(O)COc1cccc([N+](=O)[O-])c1)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN4O5/c26-18-10-8-17(9-11-18)14-27-25(32)13-24-28-22-6-1-2-7-23(22)29(24)15-20(31)16-35-21-5-3-4-19(12-21)30(33)34/h1-12,20,31H,13-16H2,(H,27,32)
InChIKeyPLYFSSRMSCSIRQ-UHFFFAOYSA-N
XLogP3.90
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 60585153
N-[(4-chlorophenyl)methyl]-2-[1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]acetamide
CID 25406903
N-benzyl-2-[1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]benzimidazol-2-yl]acetamide
CID 25369283
1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 42942582
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620652
N-[(4-chlorophenyl)methyl]-2-[1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]benzimidazol-2-yl]acetamide
CID 25341478
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
N-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]benzimidazol-2-yl]methyl]benzamide
CID 25348176
N-[[1-[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]benzimidazol-2-yl]methyl]benzamide
CID 25348175
1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620722
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
N-[2-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 85452280

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide (CID 46698014) is N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide is O=C(Cc1nc2ccccc2n1CC(O)COc1cccc([N+](=O)[O-])c1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide?
The InChIKey is PLYFSSRMSCSIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c26-18-10-8-17(9-11-18)14-27-25(32)13-24-28-22-6-1-2-7-23(22)29(24)15-20(31)16-35-21-5-3-4-19(12-21)30(33)34/h1-12,20,31H,13-16H2,(H,27,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide has a molecular weight of 494.94 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 46698014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).