(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide

C20H25N3O — CID 139303961

IUPAC(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide
SMILESC#Cc1ccc2nc(NC(=O)[C@@H](C)C(C)(C)C)n(C3CCC3)c2c1
InChIInChI=1S/C20H25N3O/c1-6-14-10-11-16-17(12-14)23(15-8-7-9-15)19(21-16)22-18(24)13(2)20(3,4)5/h1,10-13,15H,7-9H2,2-5H3,(H,21,22,24)/t13-/m1/s1
InChIKeyLLJCKOMTLPYVJL-CYBMUJFWSA-N
MW323.44 g/mol
LogP4.36
Rot. Bonds3

About (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide

(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide (PubChem CID 139303961) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide
PubChem CID139303961
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide
SMILESC#Cc1ccc2nc(NC(=O)[C@@H](C)C(C)(C)C)n(C3CCC3)c2c1
InChIInChI=1S/C20H25N3O/c1-6-14-10-11-16-17(12-14)23(15-8-7-9-15)19(21-16)22-18(24)13(2)20(3,4)5/h1,10-13,15H,7-9H2,2-5H3,(H,21,22,24)/t13-/m1/s1
InChIKeyLLJCKOMTLPYVJL-CYBMUJFWSA-N
XLogP4.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 780272

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide?
The IUPAC name of (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide (CID 139303961) is (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide is C#Cc1ccc2nc(NC(=O)[C@@H](C)C(C)(C)C)n(C3CCC3)c2c1.
What is the InChIKey of (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide?
The InChIKey is LLJCKOMTLPYVJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N3O/c1-6-14-10-11-16-17(12-14)23(15-8-7-9-15)19(21-16)22-18(24)13(2)20(3,4)5/h1,10-13,15H,7-9H2,2-5H3,(H,21,22,24)/t13-/m1/s1.
What are the key properties of (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide?
(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide has a molecular weight of 323.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide is sourced from PubChem (CID 139303961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).