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

C28H33FN4O — CID 90743127

IUPAC1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)NCC)c1ccccc1
InChIInChI=1S/C28H33FN4O/c1-3-31-27(34)33-25(19-7-5-4-6-8-19)15-21-9-10-22-16-26(20(18-30)17-28(21,22)2)32-24-13-11-23(29)12-14-24/h4-8,11-14,16,18,20-21,25,30H,3,9-10,15,17H2,1-2H3,(H2,31,33,34)/b30-18+,32-26+
InChIKeyGNKJUZDGAYFUHE-HQAJJNRGSA-N
MW460.60 g/mol
LogP6.36
Rot. Bonds7

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

1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea (PubChem CID 90743127) has the molecular formula C28H33FN4O and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea
PubChem CID90743127
Molecular FormulaC28H33FN4O
Molecular Weight460.60 g/mol
Exact Mass460.26
IUPAC Name1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)NCC)c1ccccc1
InChIInChI=1S/C28H33FN4O/c1-3-31-27(34)33-25(19-7-5-4-6-8-19)15-21-9-10-22-16-26(20(18-30)17-28(21,22)2)32-24-13-11-23(29)12-14-24/h4-8,11-14,16,18,20-21,25,30H,3,9-10,15,17H2,1-2H3,(H2,31,33,34)/b30-18+,32-26+
InChIKeyGNKJUZDGAYFUHE-HQAJJNRGSA-N
XLogP6.36
TPSA77.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.36
H-Bond Donors ≤ 53
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 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea?
The IUPAC name of 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea (CID 90743127) is 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea?
The canonical SMILES for 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)NCC)c1ccccc1.
What is the InChIKey of 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea?
The InChIKey is GNKJUZDGAYFUHE-HQAJJNRGSA-N. The full InChI is InChI=1S/C28H33FN4O/c1-3-31-27(34)33-25(19-7-5-4-6-8-19)15-21-9-10-22-16-26(20(18-30)17-28(21,22)2)32-24-13-11-23(29)12-14-24/h4-8,11-14,16,18,20-21,25,30H,3,9-10,15,17H2,1-2H3,(H2,31,33,34)/b30-18+,32-26+.
What are the key properties of 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea?
1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea has a molecular weight of 460.60 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea is sourced from PubChem (CID 90743127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).