6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine

C25H28ClN3O2 — CID 57386412

IUPAC6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine
SMILESCC1=NC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C25H28ClN3O2/c1-15-23(27)29-25(28-15)14-22(18-9-10-30-24(2,3)13-18)31-21-8-7-17(12-20(21)25)16-5-4-6-19(26)11-16/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3,(H2,27,29)
InChIKeyPNGMSULGCSIWPT-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.35
Rot. Bonds2

About 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine

6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine (PubChem CID 57386412) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine
PubChem CID57386412
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine
SMILESCC1=NC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C25H28ClN3O2/c1-15-23(27)29-25(28-15)14-22(18-9-10-30-24(2,3)13-18)31-21-8-7-17(12-20(21)25)16-5-4-6-19(26)11-16/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3,(H2,27,29)
InChIKeyPNGMSULGCSIWPT-UHFFFAOYSA-N
XLogP5.35
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine?
The IUPAC name of 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine (CID 57386412) is 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine.
What is the SMILES notation for 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine?
The canonical SMILES for 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine is CC1=NC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.
What is the InChIKey of 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine?
The InChIKey is PNGMSULGCSIWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-15-23(27)29-25(28-15)14-22(18-9-10-30-24(2,3)13-18)31-21-8-7-17(12-20(21)25)16-5-4-6-19(26)11-16/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3,(H2,27,29).
What are the key properties of 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine?
6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine has a molecular weight of 437.97 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine is sourced from PubChem (CID 57386412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).