(2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide

C22H23N3O2 — CID 32951602

IUPAC(2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@@H]1Oc2c(C(=O)NCc3ccccc3Cn3ccnc3)cccc2[C@H]1C
InChIInChI=1S/C22H23N3O2/c1-15-16(2)27-21-19(15)8-5-9-20(21)22(26)24-12-17-6-3-4-7-18(17)13-25-11-10-23-14-25/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)/t15-,16-/m0/s1
InChIKeyLLDSMCTYSIALMN-HOTGVXAUSA-N
MW361.45 g/mol
LogP3.75
Rot. Bonds5

About (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide

(2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 32951602) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID32951602
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@@H]1Oc2c(C(=O)NCc3ccccc3Cn3ccnc3)cccc2[C@H]1C
InChIInChI=1S/C22H23N3O2/c1-15-16(2)27-21-19(15)8-5-9-20(21)22(26)24-12-17-6-3-4-7-18(17)13-25-11-10-23-14-25/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)/t15-,16-/m0/s1
InChIKeyLLDSMCTYSIALMN-HOTGVXAUSA-N
XLogP3.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 55475406
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-methoxybenzamide
CID 24650010
2,4-dichloro-5-fluoro-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 24676423
2,3-dimethyl-N-(2-phenylpropyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18097983
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-quinolin-8-ylacetamide
CID 55507398
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 55813579
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 138993036
7-fluoro-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylquinoxaline-5-carboxamide
CID 55823334
(2R,3S)-N-(cyclohexylmethyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 30824030
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951
4-ethyl-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-5-propylthiophene-2-carboxamide
CID 55476034
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 24676373

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide (CID 32951602) is (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide is C[C@@H]1Oc2c(C(=O)NCc3ccccc3Cn3ccnc3)cccc2[C@H]1C.
What is the InChIKey of (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is LLDSMCTYSIALMN-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-16(2)27-21-19(15)8-5-9-20(21)22(26)24-12-17-6-3-4-7-18(17)13-25-11-10-23-14-25/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)/t15-,16-/m0/s1.
What are the key properties of (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
(2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 32951602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).