tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate

C14H16N4O2 — CID 118213920

IUPACtert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C14H16N4O2/c1-14(2,3)20-13(19)16-8-12-17-10-5-4-9(7-15)6-11(10)18-12/h4-6H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyNYAPRRUUDFBKAQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.46
Rot. Bonds2

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

tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate (PubChem CID 118213920) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
PubChem CID118213920
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nametert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C14H16N4O2/c1-14(2,3)20-13(19)16-8-12-17-10-5-4-9(7-15)6-11(10)18-12/h4-6H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyNYAPRRUUDFBKAQ-UHFFFAOYSA-N
XLogP2.46
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
N-[(6-cyano-1H-benzimidazol-2-yl)methyl]acetamide
CID 124703638
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine
CID 158597240
2-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate
CID 155390029
tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 165073976
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
CID 59214280
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate (CID 118213920) is tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate?
The InChIKey is NYAPRRUUDFBKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-14(2,3)20-13(19)16-8-12-17-10-5-4-9(7-15)6-11(10)18-12/h4-6H,8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate?
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate has a molecular weight of 272.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 118213920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).