N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide

C13H15N5O4 — CID 3050480

IUPACN-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide
SMILESCCC(=O)NC(=O)NCCn1cnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H15N5O4/c1-2-12(19)16-13(20)14-5-6-17-8-15-10-4-3-9(18(21)22)7-11(10)17/h3-4,7-8H,2,5-6H2,1H3,(H2,14,16,19,20)
InChIKeyWKVPUWYKBWHEIF-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.18
Rot. Bonds5

About N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide

N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide (PubChem CID 3050480) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide.

Molecular Properties

Compound NameN-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide
PubChem CID3050480
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC NameN-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide
SMILESCCC(=O)NC(=O)NCCn1cnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H15N5O4/c1-2-12(19)16-13(20)14-5-6-17-8-15-10-4-3-9(18(21)22)7-11(10)17/h3-4,7-8H,2,5-6H2,1H3,(H2,14,16,19,20)
InChIKeyWKVPUWYKBWHEIF-UHFFFAOYSA-N
XLogP1.18
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.18
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-[2-(benzimidazol-1-yl)ethylcarbamoyl]pentanamide
CID 3042276
N'-hydroxy-3-(6-nitrobenzimidazol-1-yl)propanimidamide
CID 91622335
4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride
CID 139067332
N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294693
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate
CID 14763096
1-hydroxy-6-nitrobenzimidazole;hydrochloride
CID 14062559
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 121119206
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
4-[(6-nitrobenzimidazol-1-yl)methyl]morpholine
CID 3025471
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide?
The IUPAC name of N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide (CID 3050480) is N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide.
What is the SMILES notation for N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide?
The canonical SMILES for N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide is CCC(=O)NC(=O)NCCn1cnc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide?
The InChIKey is WKVPUWYKBWHEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-2-12(19)16-13(20)14-5-6-17-8-15-10-4-3-9(18(21)22)7-11(10)17/h3-4,7-8H,2,5-6H2,1H3,(H2,14,16,19,20).
What are the key properties of N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide?
N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide has a molecular weight of 305.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide is sourced from PubChem (CID 3050480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).