tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane

C19H32ClN3O2 — CID 177189179

IUPACtert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCCCCn1c(CCl)nc2c1=CCCC=2
InChIInChI=1S/C17H26ClN3O2.C2H6/c1-17(2,3)23-16(22)19-10-6-7-11-21-14-9-5-4-8-13(14)20-15(21)12-18;1-2/h8-9H,4-7,10-12H2,1-3H3,(H,19,22);1-2H3
InChIKeyOFQIMNPTHPSRSB-UHFFFAOYSA-N
MW369.94 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane

tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane (PubChem CID 177189179) has the molecular formula C19H32ClN3O2 and a molecular weight of 369.94 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane
PubChem CID177189179
Molecular FormulaC19H32ClN3O2
Molecular Weight369.94 g/mol
Exact Mass369.22
IUPAC Nametert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCCCCn1c(CCl)nc2c1=CCCC=2
InChIInChI=1S/C17H26ClN3O2.C2H6/c1-17(2,3)23-16(22)19-10-6-7-11-21-14-9-5-4-8-13(14)20-15(21)12-18;1-2/h8-9H,4-7,10-12H2,1-3H3,(H,19,22);1-2H3
InChIKeyOFQIMNPTHPSRSB-UHFFFAOYSA-N
XLogP3.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 15830736
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
CID 154687839
CID 154687839
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-[3-(6-ethyl-4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)propyl]carbamate
CID 145044665
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane (CID 177189179) is tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCCCCn1c(CCl)nc2c1=CCCC=2.
What is the InChIKey of tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane?
The InChIKey is OFQIMNPTHPSRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2.C2H6/c1-17(2,3)23-16(22)19-10-6-7-11-21-14-9-5-4-8-13(14)20-15(21)12-18;1-2/h8-9H,4-7,10-12H2,1-3H3,(H,19,22);1-2H3.
What are the key properties of tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane?
tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane has a molecular weight of 369.94 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(chloromethyl)-5,6-dihydrobenzimidazol-1-yl]butyl]carbamate;ethane is sourced from PubChem (CID 177189179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).