2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine

C21H24N4O4 — CID 172871845

IUPAC2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(Cc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H24N4O4/c1-3-23(4-2)9-10-24-18-7-6-16(25(26)27)13-17(18)22-21(24)12-15-5-8-19-20(11-15)29-14-28-19/h5-8,11,13H,3-4,9-10,12,14H2,1-2H3
InChIKeyRRRJUZFZCVIDSM-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.61
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine

2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine (PubChem CID 172871845) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
PubChem CID172871845
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(Cc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H24N4O4/c1-3-23(4-2)9-10-24-18-7-6-16(25(26)27)13-17(18)22-21(24)12-15-5-8-19-20(11-15)29-14-28-19/h5-8,11,13H,3-4,9-10,12,14H2,1-2H3
InChIKeyRRRJUZFZCVIDSM-UHFFFAOYSA-N
XLogP3.61
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine (CID 172871845) is 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine is CCN(CC)CCn1c(Cc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine?
The InChIKey is RRRJUZFZCVIDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-23(4-2)9-10-24-18-7-6-16(25(26)27)13-17(18)22-21(24)12-15-5-8-19-20(11-15)29-14-28-19/h5-8,11,13H,3-4,9-10,12,14H2,1-2H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine?
2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine has a molecular weight of 396.45 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 172871845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).