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

C28H40FN3O — CID 90770047

IUPAC2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)C(CC)CC
InChIInChI=1S/C28H40FN3O/c1-5-8-25(32-27(33)19(6-2)7-3)15-21-9-10-22-16-26(20(18-30)17-28(21,22)4)31-24-13-11-23(29)12-14-24/h11-14,16,18-21,25,30H,5-10,15,17H2,1-4H3,(H,32,33)/b30-18+,31-26+
InChIKeyDKCXDJIQGWNRJE-HPZKLJPZSA-N
MW453.65 g/mol
LogP7.02
Rot. Bonds10

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

2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide (PubChem CID 90770047) has the molecular formula C28H40FN3O and a molecular weight of 453.65 g/mol. Its IUPAC name is 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide
PubChem CID90770047
Molecular FormulaC28H40FN3O
Molecular Weight453.65 g/mol
Exact Mass453.32
IUPAC Name2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)C(CC)CC
InChIInChI=1S/C28H40FN3O/c1-5-8-25(32-27(33)19(6-2)7-3)15-21-9-10-22-16-26(20(18-30)17-28(21,22)4)31-24-13-11-23(29)12-14-24/h11-14,16,18-21,25,30H,5-10,15,17H2,1-4H3,(H,32,33)/b30-18+,31-26+
InChIKeyDKCXDJIQGWNRJE-HPZKLJPZSA-N
XLogP7.02
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

CID 90686737
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CID 90709917
CID 90730723
CID 90730723
CID 90736951
CID 90736951
CID 90743127
CID 90743127
CID 90753687
CID 90753687
CID 90803798
CID 90803798
CID 90849073
CID 90849073
CID 90859331
CID 90859331
CID 90869183
CID 90869183
CID 90882560
CID 90882560

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide?
The IUPAC name of 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide (CID 90770047) is 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide.
What is the SMILES notation for 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide?
The canonical SMILES for 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)C(CC)CC.
What is the InChIKey of 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide?
The InChIKey is DKCXDJIQGWNRJE-HPZKLJPZSA-N. The full InChI is InChI=1S/C28H40FN3O/c1-5-8-25(32-27(33)19(6-2)7-3)15-21-9-10-22-16-26(20(18-30)17-28(21,22)4)31-24-13-11-23(29)12-14-24/h11-14,16,18-21,25,30H,5-10,15,17H2,1-4H3,(H,32,33)/b30-18+,31-26+.
What are the key properties of 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide?
2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide has a molecular weight of 453.65 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]butanamide is sourced from PubChem (CID 90770047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).