(3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C22H28N4O2 — CID 129341004

IUPAC(3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCCn1ccnc1CN(C(=O)[C@H]1COc2ccccc21)[C@H]1CC12CCNCC2
InChIInChI=1S/C22H28N4O2/c1-2-25-12-11-24-20(25)14-26(19-13-22(19)7-9-23-10-8-22)21(27)17-15-28-18-6-4-3-5-16(17)18/h3-6,11-12,17,19,23H,2,7-10,13-15H2,1H3/t17-,19-/m0/s1
InChIKeyQVTRJOJZGQITIH-HKUYNNGSSA-N
MW380.49 g/mol
LogP2.55
Rot. Bonds5

About (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 129341004) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID129341004
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCCn1ccnc1CN(C(=O)[C@H]1COc2ccccc21)[C@H]1CC12CCNCC2
InChIInChI=1S/C22H28N4O2/c1-2-25-12-11-24-20(25)14-26(19-13-22(19)7-9-23-10-8-22)21(27)17-15-28-18-6-4-3-5-16(17)18/h3-6,11-12,17,19,23H,2,7-10,13-15H2,1H3/t17-,19-/m0/s1
InChIKeyQVTRJOJZGQITIH-HKUYNNGSSA-N
XLogP2.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 129341004) is (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide is CCn1ccnc1CN(C(=O)[C@H]1COc2ccccc21)[C@H]1CC12CCNCC2.
What is the InChIKey of (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is QVTRJOJZGQITIH-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-25-12-11-24-20(25)14-26(19-13-22(19)7-9-23-10-8-22)21(27)17-15-28-18-6-4-3-5-16(17)18/h3-6,11-12,17,19,23H,2,7-10,13-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 129341004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).