1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate

C30H40N2O4 — CID 173299075

IUPAC1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate
SMILESCCCCCCC(ON=C(C(N)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C30H40N2O4/c1-6-7-8-12-15-25(35-28(34)21-13-10-9-11-14-21)36-32-26(27(31)33)22-16-17-23-24(20-22)30(4,5)19-18-29(23,2)3/h9-11,13-14,16-17,20,25H,6-8,12,15,18-19H2,1-5H3,(H2,31,33)
InChIKeyUVWXTSQKSMHXNB-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.40
Rot. Bonds11

About 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate

1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate (PubChem CID 173299075) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate.

Molecular Properties

Compound Name1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate
PubChem CID173299075
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate
SMILESCCCCCCC(ON=C(C(N)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C30H40N2O4/c1-6-7-8-12-15-25(35-28(34)21-13-10-9-11-14-21)36-32-26(27(31)33)22-16-17-23-24(20-22)30(4,5)19-18-29(23,2)3/h9-11,13-14,16-17,20,25H,6-8,12,15,18-19H2,1-5H3,(H2,31,33)
InChIKeyUVWXTSQKSMHXNB-UHFFFAOYSA-N
XLogP6.40
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate
CID 173309753
dihexyl 2,3-dibenzoyloxybutanedioate
CID 122400994
1-hydroxydecyl benzoate
CID 54112556
octan-3-yl benzoate
CID 12820016
decan-4-yl benzoate
CID 13141769
(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)non-2-enoic acid
CID 70217965
butyl benzoate;hexyl benzoate
CID 22163024
3-hexylundecyl benzoate
CID 134363944
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
1-phenylhexyl benzoate
CID 57263824
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514

Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate?
The IUPAC name of 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate (CID 173299075) is 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate.
What is the SMILES notation for 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate?
The canonical SMILES for 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate is CCCCCCC(ON=C(C(N)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C)OC(=O)c1ccccc1.
What is the InChIKey of 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate?
The InChIKey is UVWXTSQKSMHXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-6-7-8-12-15-25(35-28(34)21-13-10-9-11-14-21)36-32-26(27(31)33)22-16-17-23-24(20-22)30(4,5)19-18-29(23,2)3/h9-11,13-14,16-17,20,25H,6-8,12,15,18-19H2,1-5H3,(H2,31,33).
What are the key properties of 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate?
1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate has a molecular weight of 492.66 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate is sourced from PubChem (CID 173299075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).