tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate

C20H33N4O2+ — CID 134560803

IUPACtert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate
SMILESCCn1c(CN)[n+](CC)c2ccc(CCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C20H32N4O2/c1-6-23-16-11-10-15(13-17(16)24(7-2)18(23)14-21)9-8-12-22-19(25)26-20(3,4)5/h10-11,13H,6-9,12,14,21H2,1-5H3/p+1
InChIKeyZDKDAVMUOVJOQY-UHFFFAOYSA-O
MW361.51 g/mol
LogP2.88
Rot. Bonds7

About tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate

tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate (PubChem CID 134560803) has the molecular formula C20H33N4O2+ and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate
PubChem CID134560803
Molecular FormulaC20H33N4O2+
Molecular Weight361.51 g/mol
Exact Mass361.26
IUPAC Nametert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate
SMILESCCn1c(CN)[n+](CC)c2ccc(CCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C20H32N4O2/c1-6-23-16-11-10-15(13-17(16)24(7-2)18(23)14-21)9-8-12-22-19(25)26-20(3,4)5/h10-11,13H,6-9,12,14,21H2,1-5H3/p+1
InChIKeyZDKDAVMUOVJOQY-UHFFFAOYSA-O
XLogP2.88
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane
CID 145120863
tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 123351636
tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 145120887
tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate
CID 59268479
1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate
CID 175734179
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate
CID 126611324
tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate
CID 122420222
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid
CID 123367519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate (CID 134560803) is tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate is CCn1c(CN)[n+](CC)c2ccc(CCCNC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate?
The InChIKey is ZDKDAVMUOVJOQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N4O2/c1-6-23-16-11-10-15(13-17(16)24(7-2)18(23)14-21)9-8-12-22-19(25)26-20(3,4)5/h10-11,13H,6-9,12,14,21H2,1-5H3/p+1.
What are the key properties of tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate?
tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate has a molecular weight of 361.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate is sourced from PubChem (CID 134560803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).