2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine

C24H32N4O3 — CID 156588955

IUPAC2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIInChI=1S/C24H32N4O3/c1-4-7-16-31-21-11-8-19(9-12-21)17-24-25-22-18-20(28(29)30)10-13-23(22)27(24)15-14-26(5-2)6-3/h8-13,18H,4-7,14-17H2,1-3H3
InChIKeyUZZPOLCDCVWLAZ-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.06
Rot. Bonds12

About 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine

2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine (PubChem CID 156588955) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
PubChem CID156588955
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIInChI=1S/C24H32N4O3/c1-4-7-16-31-21-11-8-19(9-12-21)17-24-25-22-18-20(28(29)30)10-13-23(22)27(24)15-14-26(5-2)6-3/h8-13,18H,4-7,14-17H2,1-3H3
InChIKeyUZZPOLCDCVWLAZ-UHFFFAOYSA-N
XLogP5.06
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine (CID 156588955) is 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine is CCCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.
What is the InChIKey of 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine?
The InChIKey is UZZPOLCDCVWLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-7-16-31-21-11-8-19(9-12-21)17-24-25-22-18-20(28(29)30)10-13-23(22)27(24)15-14-26(5-2)6-3/h8-13,18H,4-7,14-17H2,1-3H3.
What are the key properties of 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine?
2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine has a molecular weight of 424.55 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 156588955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).