4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate

C16H19N3O2 — CID 22961965

IUPAC4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCC1CCCc2[nH]cnc21
InChIInChI=1S/C16H19N3O2/c20-16(17-9-12-5-2-1-3-6-12)21-10-13-7-4-8-14-15(13)19-11-18-14/h1-3,5-6,11,13H,4,7-10H2,(H,17,20)(H,18,19)
InChIKeyMQXHYKBWPRSSTL-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.76
Rot. Bonds4

About 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate

4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate (PubChem CID 22961965) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate
PubChem CID22961965
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCC1CCCc2[nH]cnc21
InChIInChI=1S/C16H19N3O2/c20-16(17-9-12-5-2-1-3-6-12)21-10-13-7-4-8-14-15(13)19-11-18-14/h1-3,5-6,11,13H,4,7-10H2,(H,17,20)(H,18,19)
InChIKeyMQXHYKBWPRSSTL-UHFFFAOYSA-N
XLogP2.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate?
The IUPAC name of 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate (CID 22961965) is 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate?
The canonical SMILES for 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate is O=C(NCc1ccccc1)OCC1CCCc2[nH]cnc21.
What is the InChIKey of 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate?
The InChIKey is MQXHYKBWPRSSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(17-9-12-5-2-1-3-6-12)21-10-13-7-4-8-14-15(13)19-11-18-14/h1-3,5-6,11,13H,4,7-10H2,(H,17,20)(H,18,19).
What are the key properties of 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate?
4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate has a molecular weight of 285.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1H-benzimidazol-4-ylmethyl N-benzylcarbamate is sourced from PubChem (CID 22961965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).