N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide

C16H25N4O+ — CID 158240162

IUPACN-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide
SMILESCCn1c(C)[n+](CC)c2ccc(C(=O)NCCCN)cc21
InChIInChI=1S/C16H24N4O/c1-4-19-12(3)20(5-2)15-11-13(7-8-14(15)19)16(21)18-10-6-9-17/h7-8,11H,4-6,9-10,17H2,1-3H3/p+1
InChIKeyGFLGLOOMUPNDIJ-UHFFFAOYSA-O
MW289.40 g/mol
LogP1.36
Rot. Bonds6

About N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide

N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide (PubChem CID 158240162) has the molecular formula C16H25N4O+ and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide
PubChem CID158240162
Molecular FormulaC16H25N4O+
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC NameN-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide
SMILESCCn1c(C)[n+](CC)c2ccc(C(=O)NCCCN)cc21
InChIInChI=1S/C16H24N4O/c1-4-19-12(3)20(5-2)15-11-13(7-8-14(15)19)16(21)18-10-6-9-17/h7-8,11H,4-6,9-10,17H2,1-3H3/p+1
InChIKeyGFLGLOOMUPNDIJ-UHFFFAOYSA-O
XLogP1.36
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
N-(3-aminopropyl)-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 119407091
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692
4-amino-N-(3-aminopropyl)-3-methoxybenzamide
CID 89121865
3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
CID 119406204
N-(4-aminobutyl)-3-methoxy-4-methylbenzamide
CID 60893959
tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate
CID 134560803

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide (CID 158240162) is N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide is CCn1c(C)[n+](CC)c2ccc(C(=O)NCCCN)cc21.
What is the InChIKey of N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide?
The InChIKey is GFLGLOOMUPNDIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N4O/c1-4-19-12(3)20(5-2)15-11-13(7-8-14(15)19)16(21)18-10-6-9-17/h7-8,11H,4-6,9-10,17H2,1-3H3/p+1.
What are the key properties of N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide?
N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide has a molecular weight of 289.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 158240162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).