N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide

C21H24N5O4+ — CID 7008738

IUPACN-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
SMILESCn1c(C[NH+]2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C21H23N5O4/c1-24-19-9-4-15(12-18(19)23-20(24)13-25-10-2-3-11-25)22-21(27)14-30-17-7-5-16(6-8-17)26(28)29/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,27)/p+1
InChIKeyWRSIRGMQCLTABN-UHFFFAOYSA-O
MW410.45 g/mol
LogP1.68
Rot. Bonds7

About N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide

N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 7008738) has the molecular formula C21H24N5O4+ and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID7008738
Molecular FormulaC21H24N5O4+
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
SMILESCn1c(C[NH+]2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C21H23N5O4/c1-24-19-9-4-15(12-18(19)23-20(24)13-25-10-2-3-11-25)22-21(27)14-30-17-7-5-16(6-8-17)26(28)29/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,27)/p+1
InChIKeyWRSIRGMQCLTABN-UHFFFAOYSA-O
XLogP1.68
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
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-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 4888498
2-(4-nitrophenoxy)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 7447475
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-2-(4-methoxyphenoxy)acetamide;hydrochloride
CID 16682075
N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 23611156
N-[1-[2-(diethylamino)ethyl]indol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 60606989
N-(3,4-difluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632328
N-[2-[(4-benzylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-2-phenoxyacetamide
CID 23611196
2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide
CID 4897337
[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl] acetate
CID 17341790
2-(2,1,3-benzothiadiazol-5-yloxy)-N-(2-ethyl-1-methylbenzimidazol-5-yl)acetamide
CID 16672899
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide (CID 7008738) is N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide is Cn1c(C[NH+]2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is WRSIRGMQCLTABN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5O4/c1-24-19-9-4-15(12-18(19)23-20(24)13-25-10-2-3-11-25)22-21(27)14-30-17-7-5-16(6-8-17)26(28)29/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,27)/p+1.
What are the key properties of N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide?
N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 410.45 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 7008738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).