N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine

C27H32FN3 — CID 90730723

IUPACN-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NCC)c1ccccc1
InChIInChI=1S/C27H32FN3/c1-3-30-25(19-7-5-4-6-8-19)15-21-9-10-22-16-26(20(18-29)17-27(21,22)2)31-24-13-11-23(28)12-14-24/h4-8,11-14,16,18,20-21,25,29-30H,3,9-10,15,17H2,1-2H3/b29-18+,31-26+
InChIKeyRIYCVHQJMDONLZ-TXGQDRJASA-N
MW417.57 g/mol
LogP6.65
Rot. Bonds7

About N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine

N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine (PubChem CID 90730723) has the molecular formula C27H32FN3 and a molecular weight of 417.57 g/mol. Its IUPAC name is N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine.

Molecular Properties

Compound NameN-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
PubChem CID90730723
Molecular FormulaC27H32FN3
Molecular Weight417.57 g/mol
Exact Mass417.26
IUPAC NameN-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NCC)c1ccccc1
InChIInChI=1S/C27H32FN3/c1-3-30-25(19-7-5-4-6-8-19)15-21-9-10-22-16-26(20(18-29)17-27(21,22)2)31-24-13-11-23(28)12-14-24/h4-8,11-14,16,18,20-21,25,29-30H,3,9-10,15,17H2,1-2H3/b29-18+,31-26+
InChIKeyRIYCVHQJMDONLZ-TXGQDRJASA-N
XLogP6.65
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The IUPAC name of N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine (CID 90730723) is N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine.
What is the SMILES notation for N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The canonical SMILES for N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NCC)c1ccccc1.
What is the InChIKey of N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The InChIKey is RIYCVHQJMDONLZ-TXGQDRJASA-N. The full InChI is InChI=1S/C27H32FN3/c1-3-30-25(19-7-5-4-6-8-19)15-21-9-10-22-16-26(20(18-29)17-27(21,22)2)31-24-13-11-23(28)12-14-24/h4-8,11-14,16,18,20-21,25,29-30H,3,9-10,15,17H2,1-2H3/b29-18+,31-26+.
What are the key properties of N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine has a molecular weight of 417.57 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine is sourced from PubChem (CID 90730723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).