N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride

C19H30ClN5O3 — CID 29791

IUPACN,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride
SMILESCCN(CC)CCn1c(CC[NH+]2CCOCC2)nc2cc([N+](=O)[O-])ccc21.[Cl-]
InChIInChI=1S/C19H29N5O3.ClH/c1-3-21(4-2)9-10-23-18-6-5-16(24(25)26)15-17(18)20-19(23)7-8-22-11-13-27-14-12-22;/h5-6,15H,3-4,7-14H2,1-2H3;1H
InChIKeyGPWJRDWBQGTQHP-UHFFFAOYSA-N
MW411.93 g/mol
LogP-2.25
Rot. Bonds9

About N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride

N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride (PubChem CID 29791) has the molecular formula C19H30ClN5O3 and a molecular weight of 411.93 g/mol. Its IUPAC name is N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride.

Molecular Properties

Compound NameN,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride
PubChem CID29791
Molecular FormulaC19H30ClN5O3
Molecular Weight411.93 g/mol
Exact Mass411.20
IUPAC NameN,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride
SMILESCCN(CC)CCn1c(CC[NH+]2CCOCC2)nc2cc([N+](=O)[O-])ccc21.[Cl-]
InChIInChI=1S/C19H29N5O3.ClH/c1-3-21(4-2)9-10-23-18-6-5-16(24(25)26)15-17(18)20-19(23)7-8-22-11-13-27-14-12-22;/h5-6,15H,3-4,7-14H2,1-2H3;1H
InChIKeyGPWJRDWBQGTQHP-UHFFFAOYSA-N
XLogP-2.25
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 5-2.25
H-Bond Donors ≤ 51
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

N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
CID 91798929
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
CID 15327525
N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride
CID 139067332
5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
CID 178134631
N,N-diethyl-2-(3-methyl-6-nitrocarbazol-9-yl)ethanamine
CID 58544932
5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
CID 178134637
2-[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]-N,N-diethylethanamine
CID 79292917
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
CID 43660321
N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
CID 178134639

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride?
The IUPAC name of N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride (CID 29791) is N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride.
What is the SMILES notation for N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride?
The canonical SMILES for N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride is CCN(CC)CCn1c(CC[NH+]2CCOCC2)nc2cc([N+](=O)[O-])ccc21.[Cl-].
What is the InChIKey of N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride?
The InChIKey is GPWJRDWBQGTQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.ClH/c1-3-21(4-2)9-10-23-18-6-5-16(24(25)26)15-17(18)20-19(23)7-8-22-11-13-27-14-12-22;/h5-6,15H,3-4,7-14H2,1-2H3;1H.
What are the key properties of N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride?
N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride has a molecular weight of 411.93 g/mol, XLogP of -2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride is sourced from PubChem (CID 29791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).