(2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide

C21H23N3O3 — CID 52535794

IUPAC(2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide
SMILESC[C@@H](C(=O)NCC(C)(C)c1ccc2c(c1)OCO2)n1cnc2ccccc21
InChIInChI=1S/C21H23N3O3/c1-14(24-12-23-16-6-4-5-7-17(16)24)20(25)22-11-21(2,3)15-8-9-18-19(10-15)27-13-26-18/h4-10,12,14H,11,13H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyCFESQOMCUFEHLO-AWEZNQCLSA-N
MW365.43 g/mol
LogP3.42
Rot. Bonds5

About (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide

(2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide (PubChem CID 52535794) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide
PubChem CID52535794
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide
SMILESC[C@@H](C(=O)NCC(C)(C)c1ccc2c(c1)OCO2)n1cnc2ccccc21
InChIInChI=1S/C21H23N3O3/c1-14(24-12-23-16-6-4-5-7-17(16)24)20(25)22-11-21(2,3)15-8-9-18-19(10-15)27-13-26-18/h4-10,12,14H,11,13H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyCFESQOMCUFEHLO-AWEZNQCLSA-N
XLogP3.42
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(benzimidazol-1-yl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 39036581
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pentanamide;hydrochloride
CID 119309892
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94866881
N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
CID 42959454
N-[(2S)-1-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 52514259
N-[1-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51128973
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide
CID 71685686
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide
CID 39041110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide (CID 52535794) is (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide is C[C@@H](C(=O)NCC(C)(C)c1ccc2c(c1)OCO2)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide?
The InChIKey is CFESQOMCUFEHLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(24-12-23-16-6-4-5-7-17(16)24)20(25)22-11-21(2,3)15-8-9-18-19(10-15)27-13-26-18/h4-10,12,14H,11,13H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide?
(2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide has a molecular weight of 365.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide is sourced from PubChem (CID 52535794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).