tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate

C15H21N3O3 — CID 70229286

IUPACtert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(CO)cc2[nH]1
InChIInChI=1S/C15H21N3O3/c1-9(16-14(20)21-15(2,3)4)13-17-11-6-5-10(8-19)7-12(11)18-13/h5-7,9,19H,8H2,1-4H3,(H,16,20)(H,17,18)
InChIKeyBQHDRRQOAUGLEM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate

tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate (PubChem CID 70229286) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
PubChem CID70229286
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(CO)cc2[nH]1
InChIInChI=1S/C15H21N3O3/c1-9(16-14(20)21-15(2,3)4)13-17-11-6-5-10(8-19)7-12(11)18-13/h5-7,9,19H,8H2,1-4H3,(H,16,20)(H,17,18)
InChIKeyBQHDRRQOAUGLEM-UHFFFAOYSA-N
XLogP2.64
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate (CID 70229286) is tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2ccc(CO)cc2[nH]1.
What is the InChIKey of tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate?
The InChIKey is BQHDRRQOAUGLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9(16-14(20)21-15(2,3)4)13-17-11-6-5-10(8-19)7-12(11)18-13/h5-7,9,19H,8H2,1-4H3,(H,16,20)(H,17,18).
What are the key properties of tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 70229286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).