N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine

C21H26N4O3 — CID 162623899

IUPACN-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine
SMILESCCNCCn1c(Cc2ccc(OC(C)C)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O3/c1-4-22-11-12-24-20-10-7-17(25(26)27)14-19(20)23-21(24)13-16-5-8-18(9-6-16)28-15(2)3/h5-10,14-15,22H,4,11-13H2,1-3H3
InChIKeyHHBRZWRJZICFRP-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.93
Rot. Bonds9

About N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine

N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine (PubChem CID 162623899) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine
PubChem CID162623899
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine
SMILESCCNCCn1c(Cc2ccc(OC(C)C)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O3/c1-4-22-11-12-24-20-10-7-17(25(26)27)14-19(20)23-21(24)13-16-5-8-18(9-6-16)28-15(2)3/h5-10,14-15,22H,4,11-13H2,1-3H3
InChIKeyHHBRZWRJZICFRP-UHFFFAOYSA-N
XLogP3.93
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine?
The IUPAC name of N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine (CID 162623899) is N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine is CCNCCn1c(Cc2ccc(OC(C)C)cc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine?
The InChIKey is HHBRZWRJZICFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-22-11-12-24-20-10-7-17(25(26)27)14-19(20)23-21(24)13-16-5-8-18(9-6-16)28-15(2)3/h5-10,14-15,22H,4,11-13H2,1-3H3.
What are the key properties of N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine?
N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine has a molecular weight of 382.46 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine is sourced from PubChem (CID 162623899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).