3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one

C18H26N2O2 — CID 146467113

IUPAC3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one
SMILESCCO[C@H]1C[C@H](n2cnc3c2C(=O)CC(C)(C)C3)C12CCC2
InChIInChI=1S/C18H26N2O2/c1-4-22-15-8-14(18(15)6-5-7-18)20-11-19-12-9-17(2,3)10-13(21)16(12)20/h11,14-15H,4-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyLLDBJTONSNNGIH-GJZGRUSLSA-N
MW302.42 g/mol
LogP3.56
Rot. Bonds3

About 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one

3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one (PubChem CID 146467113) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one.

Molecular Properties

Compound Name3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one
PubChem CID146467113
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one
SMILESCCO[C@H]1C[C@H](n2cnc3c2C(=O)CC(C)(C)C3)C12CCC2
InChIInChI=1S/C18H26N2O2/c1-4-22-15-8-14(18(15)6-5-7-18)20-11-19-12-9-17(2,3)10-13(21)16(12)20/h11,14-15H,4-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyLLDBJTONSNNGIH-GJZGRUSLSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one?
The IUPAC name of 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one (CID 146467113) is 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one.
What is the SMILES notation for 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one?
The canonical SMILES for 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one is CCO[C@H]1C[C@H](n2cnc3c2C(=O)CC(C)(C)C3)C12CCC2.
What is the InChIKey of 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one?
The InChIKey is LLDBJTONSNNGIH-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-22-15-8-14(18(15)6-5-7-18)20-11-19-12-9-17(2,3)10-13(21)16(12)20/h11,14-15H,4-10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one?
3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one has a molecular weight of 302.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one is sourced from PubChem (CID 146467113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).