(3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole

C21H31N3O — CID 46905625

IUPAC(3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
SMILESCCC[C@H]1CN=C2N(CC3CCC3)[C@@H](Cc3ccc(OC)cc3)CN21
InChIInChI=1S/C21H31N3O/c1-3-5-18-13-22-21-23(14-17-6-4-7-17)19(15-24(18)21)12-16-8-10-20(25-2)11-9-16/h8-11,17-19H,3-7,12-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyOVWYHBULJGMXIF-OALUTQOASA-N
MW341.50 g/mol
LogP3.56
Rot. Bonds7

About (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole

(3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole (PubChem CID 46905625) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole.

Molecular Properties

Compound Name(3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
PubChem CID46905625
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
SMILESCCC[C@H]1CN=C2N(CC3CCC3)[C@@H](Cc3ccc(OC)cc3)CN21
InChIInChI=1S/C21H31N3O/c1-3-5-18-13-22-21-23(14-17-6-4-7-17)19(15-24(18)21)12-16-8-10-20(25-2)11-9-16/h8-11,17-19H,3-7,12-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyOVWYHBULJGMXIF-OALUTQOASA-N
XLogP3.56
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The IUPAC name of (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole (CID 46905625) is (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole.
What is the SMILES notation for (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The canonical SMILES for (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole is CCC[C@H]1CN=C2N(CC3CCC3)[C@@H](Cc3ccc(OC)cc3)CN21.
What is the InChIKey of (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The InChIKey is OVWYHBULJGMXIF-OALUTQOASA-N. The full InChI is InChI=1S/C21H31N3O/c1-3-5-18-13-22-21-23(14-17-6-4-7-17)19(15-24(18)21)12-16-8-10-20(25-2)11-9-16/h8-11,17-19H,3-7,12-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
(3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole has a molecular weight of 341.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-7-(cyclobutylmethyl)-6-[(4-methoxyphenyl)methyl]-3-propyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole is sourced from PubChem (CID 46905625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).