cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide

C16H21N3O — CID 39693129

IUPACcis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)Nc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C16H21N3O/c1-9-7-11(9)14(20)17-10-5-6-12-13(8-10)19-15(18-12)16(2,3)4/h5-6,8-9,11H,7H2,1-4H3,(H,17,20)(H,18,19)/t9-,11+/m0/s1
InChIKeyQARWPDWRZNJOOV-GXSJLCMTSA-N
MW271.36 g/mol
LogP3.45
Rot. Bonds2

About cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide

cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide (PubChem CID 39693129) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide
PubChem CID39693129
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Namecis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)Nc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C16H21N3O/c1-9-7-11(9)14(20)17-10-5-6-12-13(8-10)19-15(18-12)16(2,3)4/h5-6,8-9,11H,7H2,1-4H3,(H,17,20)(H,18,19)/t9-,11+/m0/s1
InChIKeyQARWPDWRZNJOOV-GXSJLCMTSA-N
XLogP3.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide (CID 39693129) is cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide is C[C@H]1C[C@H]1C(=O)Nc1ccc2nc(C(C)(C)C)[nH]c2c1.
What is the InChIKey of cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide?
The InChIKey is QARWPDWRZNJOOV-GXSJLCMTSA-N. The full InChI is InChI=1S/C16H21N3O/c1-9-7-11(9)14(20)17-10-5-6-12-13(8-10)19-15(18-12)16(2,3)4/h5-6,8-9,11H,7H2,1-4H3,(H,17,20)(H,18,19)/t9-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 39693129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).