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

C20H35N4O2+ — CID 145120863

IUPACtert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane
SMILESCC.CCn1c(CNC(=O)OC(C)(C)C)[n+](CC)c2ccc(CN)cc21
InChIInChI=1S/C18H28N4O2.C2H6/c1-6-21-14-9-8-13(11-19)10-15(14)22(7-2)16(21)12-20-17(23)24-18(3,4)5;1-2/h8-10H,6-7,11-12,19H2,1-5H3;1-2H3/p+1
InChIKeyRJZNEQUBMBPSPK-UHFFFAOYSA-O
MW363.53 g/mol
LogP3.48
Rot. Bonds5

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

tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane (PubChem CID 145120863) has the molecular formula C20H35N4O2+ and a molecular weight of 363.53 g/mol. Its IUPAC name is tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane
PubChem CID145120863
Molecular FormulaC20H35N4O2+
Molecular Weight363.53 g/mol
Exact Mass363.28
IUPAC Nametert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane
SMILESCC.CCn1c(CNC(=O)OC(C)(C)C)[n+](CC)c2ccc(CN)cc21
InChIInChI=1S/C18H28N4O2.C2H6/c1-6-21-14-9-8-13(11-19)10-15(14)22(7-2)16(21)12-20-17(23)24-18(3,4)5;1-2/h8-10H,6-7,11-12,19H2,1-5H3;1-2H3/p+1
InChIKeyRJZNEQUBMBPSPK-UHFFFAOYSA-O
XLogP3.48
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate
CID 134560803
tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 145120887
[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid
CID 123367519
tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate
CID 126611324
tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 123351636
1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate
CID 175734179
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200
tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate
CID 139580915
3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 122420186
tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate
CID 139495707
tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate
CID 122420222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane (CID 145120863) is tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane is CC.CCn1c(CNC(=O)OC(C)(C)C)[n+](CC)c2ccc(CN)cc21.
What is the InChIKey of tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane?
The InChIKey is RJZNEQUBMBPSPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N4O2.C2H6/c1-6-21-14-9-8-13(11-19)10-15(14)22(7-2)16(21)12-20-17(23)24-18(3,4)5;1-2/h8-10H,6-7,11-12,19H2,1-5H3;1-2H3/p+1.
What are the key properties of tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane?
tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane has a molecular weight of 363.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane is sourced from PubChem (CID 145120863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).