N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide

C23H27N5O3 — CID 4972043

IUPACN-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
SMILESCC1CCN(CCc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C)CC1
InChIInChI=1S/C23H27N5O3/c1-16-8-11-27(12-9-16)13-10-22-25-20-15-18(6-7-21(20)26(22)2)24-23(29)17-4-3-5-19(14-17)28(30)31/h3-7,14-16H,8-13H2,1-2H3,(H,24,29)
InChIKeyDNIPQGLSFFRFBF-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.01
Rot. Bonds6

About N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide

N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide (PubChem CID 4972043) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
PubChem CID4972043
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
SMILESCC1CCN(CCc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C)CC1
InChIInChI=1S/C23H27N5O3/c1-16-8-11-27(12-9-16)13-10-22-25-20-15-18(6-7-21(20)26(22)2)24-23(29)17-4-3-5-19(14-17)28(30)31/h3-7,14-16H,8-13H2,1-2H3,(H,24,29)
InChIKeyDNIPQGLSFFRFBF-UHFFFAOYSA-N
XLogP4.01
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4890462
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 4888498
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]-4-nitrobenzamide
CID 4888580
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]butanamide
CID 4972904
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 17236129
N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide
CID 4895623
3-methyl-N-[1-methyl-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]benzamide
CID 4890224
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
4-fluoro-N-[1-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]benzamide
CID 4886121
ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 46263509

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide (CID 4972043) is N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide is CC1CCN(CCc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C)CC1.
What is the InChIKey of N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide?
The InChIKey is DNIPQGLSFFRFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16-8-11-27(12-9-16)13-10-22-25-20-15-18(6-7-21(20)26(22)2)24-23(29)17-4-3-5-19(14-17)28(30)31/h3-7,14-16H,8-13H2,1-2H3,(H,24,29).
What are the key properties of N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide?
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide has a molecular weight of 421.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-nitrobenzamide is sourced from PubChem (CID 4972043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).