N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine

C21H26N4O2 — CID 15327525

IUPACN,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
SMILESCCN(CC)CCn1c(CCc2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O2/c1-3-23(4-2)14-15-24-20-12-11-18(25(26)27)16-19(20)22-21(24)13-10-17-8-6-5-7-9-17/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3
InChIKeyCFBUHHXDOWWVJW-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.07
Rot. Bonds9

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

N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine (PubChem CID 15327525) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
PubChem CID15327525
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
SMILESCCN(CC)CCn1c(CCc2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O2/c1-3-23(4-2)14-15-24-20-12-11-18(25(26)27)16-19(20)22-21(24)13-10-17-8-6-5-7-9-17/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3
InChIKeyCFBUHHXDOWWVJW-UHFFFAOYSA-N
XLogP4.07
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
CID 91798929
N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride
CID 29791
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
CID 178134631
5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
CID 178134637
N,N-diethyl-2-(3-methyl-6-nitrocarbazol-9-yl)ethanamine
CID 58544932
2-(2-phenylethyl)-1-propylbenzimidazole
CID 969694
3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
CID 82144764
N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
CID 178134639
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine (CID 15327525) is N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine is CCN(CC)CCn1c(CCc2ccccc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine?
The InChIKey is CFBUHHXDOWWVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-23(4-2)14-15-24-20-12-11-18(25(26)27)16-19(20)22-21(24)13-10-17-8-6-5-7-9-17/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine?
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine has a molecular weight of 366.47 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine is sourced from PubChem (CID 15327525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).