N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

C20H27N3O3 — CID 110127838

IUPACN-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H]1CCC[C@@H](n3ccnc3C)[C@@H]1O)CCCC2
InChIInChI=1S/C20H27N3O3/c1-12-18(14-6-3-4-9-17(14)26-12)20(25)22-15-7-5-8-16(19(15)24)23-11-10-21-13(23)2/h10-11,15-16,19,24H,3-9H2,1-2H3,(H,22,25)/t15-,16-,19-/m1/s1
InChIKeyHCETWXLHQPASEN-GPMSIDNRSA-N
MW357.45 g/mol
LogP2.86
Rot. Bonds3

About N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (PubChem CID 110127838) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
PubChem CID110127838
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H]1CCC[C@@H](n3ccnc3C)[C@@H]1O)CCCC2
InChIInChI=1S/C20H27N3O3/c1-12-18(14-6-3-4-9-17(14)26-12)20(25)22-15-7-5-8-16(19(15)24)23-11-10-21-13(23)2/h10-11,15-16,19,24H,3-9H2,1-2H3,(H,22,25)/t15-,16-,19-/m1/s1
InChIKeyHCETWXLHQPASEN-GPMSIDNRSA-N
XLogP2.86
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (CID 110127838) is N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)N[C@@H]1CCC[C@@H](n3ccnc3C)[C@@H]1O)CCCC2.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The InChIKey is HCETWXLHQPASEN-GPMSIDNRSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-12-18(14-6-3-4-9-17(14)26-12)20(25)22-15-7-5-8-16(19(15)24)23-11-10-21-13(23)2/h10-11,15-16,19,24H,3-9H2,1-2H3,(H,22,25)/t15-,16-,19-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 110127838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).