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

C32H41FN4O — CID 90882560

IUPAC3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C32H41FN4O/c1-21(2)37(22(3)4)31(38)36-29(23-9-7-6-8-10-23)17-25-11-12-26-18-30(24(20-34)19-32(25,26)5)35-28-15-13-27(33)14-16-28/h6-10,13-16,18,20-22,24-25,29,34H,11-12,17,19H2,1-5H3,(H,36,38)/b34-20+,35-30+
InChIKeyJNELXXHWBKIIDL-XWOUFDNDSA-N
MW516.71 g/mol
LogP7.87
Rot. Bonds8

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

3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea (PubChem CID 90882560) has the molecular formula C32H41FN4O and a molecular weight of 516.71 g/mol. Its IUPAC name is 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea
PubChem CID90882560
Molecular FormulaC32H41FN4O
Molecular Weight516.71 g/mol
Exact Mass516.33
IUPAC Name3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C32H41FN4O/c1-21(2)37(22(3)4)31(38)36-29(23-9-7-6-8-10-23)17-25-11-12-26-18-30(24(20-34)19-32(25,26)5)35-28-15-13-27(33)14-16-28/h6-10,13-16,18,20-22,24-25,29,34H,11-12,17,19H2,1-5H3,(H,36,38)/b34-20+,35-30+
InChIKeyJNELXXHWBKIIDL-XWOUFDNDSA-N
XLogP7.87
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 57.87
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 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea (CID 90882560) is 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea?
The InChIKey is JNELXXHWBKIIDL-XWOUFDNDSA-N. The full InChI is InChI=1S/C32H41FN4O/c1-21(2)37(22(3)4)31(38)36-29(23-9-7-6-8-10-23)17-25-11-12-26-18-30(24(20-34)19-32(25,26)5)35-28-15-13-27(33)14-16-28/h6-10,13-16,18,20-22,24-25,29,34H,11-12,17,19H2,1-5H3,(H,36,38)/b34-20+,35-30+.
What are the key properties of 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea?
3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea has a molecular weight of 516.71 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 90882560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).