N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine

C21H26N4O3 — CID 53316366

IUPACN,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
SMILESCCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O3/c1-4-23(5-2)12-13-24-20-11-8-17(25(26)27)15-19(20)22-21(24)14-16-6-9-18(28-3)10-7-16/h6-11,15H,4-5,12-14H2,1-3H3
InChIKeyHNGZTLMRQTVPBH-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.89
Rot. Bonds9

About N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine

N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine (PubChem CID 53316366) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
PubChem CID53316366
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
SMILESCCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O3/c1-4-23(5-2)12-13-24-20-11-8-17(25(26)27)15-19(20)22-21(24)14-16-6-9-18(28-3)10-7-16/h6-11,15H,4-5,12-14H2,1-3H3
InChIKeyHNGZTLMRQTVPBH-UHFFFAOYSA-N
XLogP3.89
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.89
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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Related Compounds

Etonitazene
CID 13493
Protonitazene
CID 156589001
Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
N,N-Diethyl-2-((4-(1-methylethoxy)phenyl)methyl)-5-nitro-1H-benzimidazole-1-ethanamine
CID 145721979
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
N-Desethylisotonitazene
CID 162623899
6-nitro-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9950054
1-(4-methoxyphenyl)-N-(4-methylbenzyl)-1H-benzimidazol-5-amine
CID 4341432
N-(2,3-Dimethoxybenzyl)-1,2-dimethyl-1H-benzimidazol-5-amine
CID 628339
[1-[(2-Methoxyphenyl)methyl]benzimidazol-2-yl]methanol
CID 755585

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine (CID 53316366) is N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine is CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine?
The InChIKey is HNGZTLMRQTVPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-23(5-2)12-13-24-20-11-8-17(25(26)27)15-19(20)22-21(24)14-16-6-9-18(28-3)10-7-16/h6-11,15H,4-5,12-14H2,1-3H3.
What are the key properties of N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine?
N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine has a molecular weight of 382.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine is sourced from PubChem (CID 53316366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).