N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine

C23H30N4O3 — CID 156589001

IUPACN,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine
SMILESCCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIInChI=1S/C23H30N4O3/c1-4-15-30-20-10-7-18(8-11-20)16-23-24-21-17-19(27(28)29)9-12-22(21)26(23)14-13-25(5-2)6-3/h7-12,17H,4-6,13-16H2,1-3H3
InChIKeySJHUJFHOXYDSJY-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.67
Rot. Bonds11

About N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine

N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine (PubChem CID 156589001) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine
PubChem CID156589001
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine
SMILESCCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIInChI=1S/C23H30N4O3/c1-4-15-30-20-10-7-18(8-11-20)16-23-24-21-17-19(27(28)29)9-12-22(21)26(23)14-13-25(5-2)6-3/h7-12,17H,4-6,13-16H2,1-3H3
InChIKeySJHUJFHOXYDSJY-UHFFFAOYSA-N
XLogP4.67
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine (CID 156589001) is N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine is CCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine?
The InChIKey is SJHUJFHOXYDSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-15-30-20-10-7-18(8-11-20)16-23-24-21-17-19(27(28)29)9-12-22(21)26(23)14-13-25(5-2)6-3/h7-12,17H,4-6,13-16H2,1-3H3.
What are the key properties of N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine?
N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine has a molecular weight of 410.52 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine is sourced from PubChem (CID 156589001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).