oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine

C24H29NO5 — CID 12717470

IUPACoxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine
SMILESCN(C)C1CCC2(CC1)OC(C)(c1ccccc1)c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C22H27NO.C2H2O4/c1-21(17-9-5-4-6-10-17)19-11-7-8-12-20(19)22(24-21)15-13-18(14-16-22)23(2)3;3-1(4)2(5)6/h4-12,18H,13-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyALACNEGRNNCQCS-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.84
Rot. Bonds2

About oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine

oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine (PubChem CID 12717470) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound Nameoxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine
PubChem CID12717470
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nameoxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine
SMILESCN(C)C1CCC2(CC1)OC(C)(c1ccccc1)c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C22H27NO.C2H2O4/c1-21(17-9-5-4-6-10-17)19-11-7-8-12-20(19)22(24-21)15-13-18(14-16-22)23(2)3;3-1(4)2(5)6/h4-12,18H,13-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyALACNEGRNNCQCS-UHFFFAOYSA-N
XLogP3.84
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine?
The IUPAC name of oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine (CID 12717470) is oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine is CN(C)C1CCC2(CC1)OC(C)(c1ccccc1)c1ccccc12.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine?
The InChIKey is ALACNEGRNNCQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.C2H2O4/c1-21(17-9-5-4-6-10-17)19-11-7-8-12-20(19)22(24-21)15-13-18(14-16-22)23(2)3;3-1(4)2(5)6/h4-12,18H,13-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine?
oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine has a molecular weight of 411.50 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 12717470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).