N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide

C24H29N5O4 — CID 4888498

IUPACN-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC1CCN(CCc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1
InChIInChI=1S/C24H29N5O4/c1-17-9-12-28(13-10-17)14-11-23-26-21-15-18(3-8-22(21)27(23)2)25-24(30)16-33-20-6-4-19(5-7-20)29(31)32/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,30)
InChIKeyKWRWXYSVOUTWAY-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.77
Rot. Bonds8

About N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide

N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 4888498) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID4888498
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC NameN-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC1CCN(CCc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1
InChIInChI=1S/C24H29N5O4/c1-17-9-12-28(13-10-17)14-11-23-26-21-15-18(3-8-22(21)27(23)2)25-24(30)16-33-20-6-4-19(5-7-20)29(31)32/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,30)
InChIKeyKWRWXYSVOUTWAY-UHFFFAOYSA-N
XLogP3.77
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
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

N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 4972043
N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 7008738
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]butanamide
CID 4972904
2-(4-chlorophenoxy)-N-[1-methyl-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]acetamide
CID 666438
N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4970832
N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 4888420
N-[2-[1-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]benzimidazol-2-yl]ethyl]cyclopropanecarboxamide
CID 46270460
N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4888580
N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide
CID 4895623
N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 23611156
N-[1-butyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazol-5-yl]-2-phenoxyacetamide
CID 53207634
N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-2-(4-methoxyphenoxy)acetamide;hydrochloride
CID 16682075

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide (CID 4888498) is N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide is CC1CCN(CCc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1.
What is the InChIKey of N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is KWRWXYSVOUTWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-17-9-12-28(13-10-17)14-11-23-26-21-15-18(3-8-22(21)27(23)2)25-24(30)16-33-20-6-4-19(5-7-20)29(31)32/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,30).
What are the key properties of N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide?
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 451.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 4888498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).