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

C30H37FN4O — CID 90967984

IUPAC1,1-diethyl-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)N(CC)CC)c1ccccc1
InChIInChI=1S/C30H37FN4O/c1-4-35(5-2)29(36)34-27(21-9-7-6-8-10-21)17-23-11-12-24-18-28(22(20-32)19-30(23,24)3)33-26-15-13-25(31)14-16-26/h6-10,13-16,18,20,22-23,27,32H,4-5,11-12,17,19H2,1-3H3,(H,34,36)/b32-20+,33-28+
InChIKeyMFWGSCFXMOBSOO-RUFBPXDPSA-N
MW488.65 g/mol
LogP7.09
Rot. Bonds8

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

1,1-diethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea (PubChem CID 90967984) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is 1,1-diethyl-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 Name1,1-diethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea
PubChem CID90967984
Molecular FormulaC30H37FN4O
Molecular Weight488.65 g/mol
Exact Mass488.30
IUPAC Name1,1-diethyl-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)N(CC)CC)c1ccccc1
InChIInChI=1S/C30H37FN4O/c1-4-35(5-2)29(36)34-27(21-9-7-6-8-10-21)17-23-11-12-24-18-28(22(20-32)19-30(23,24)3)33-26-15-13-25(31)14-16-26/h6-10,13-16,18,20,22-23,27,32H,4-5,11-12,17,19H2,1-3H3,(H,34,36)/b32-20+,33-28+
InChIKeyMFWGSCFXMOBSOO-RUFBPXDPSA-N
XLogP7.09
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 57.09
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 1,1-diethyl-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 1,1-diethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea (CID 90967984) is 1,1-diethyl-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 1,1-diethyl-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 1,1-diethyl-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)N(CC)CC)c1ccccc1.
What is the InChIKey of 1,1-diethyl-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 MFWGSCFXMOBSOO-RUFBPXDPSA-N. The full InChI is InChI=1S/C30H37FN4O/c1-4-35(5-2)29(36)34-27(21-9-7-6-8-10-21)17-23-11-12-24-18-28(22(20-32)19-30(23,24)3)33-26-15-13-25(31)14-16-26/h6-10,13-16,18,20,22-23,27,32H,4-5,11-12,17,19H2,1-3H3,(H,34,36)/b32-20+,33-28+.
What are the key properties of 1,1-diethyl-3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]urea?
1,1-diethyl-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 488.65 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-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 90967984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).