2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate

C25H27N3O4 — CID 143490823

IUPAC2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate
SMILESCNC(=O)C1=C/C(=N\c2ccc(N(C)CCOC(=O)C(C)C)cc2)c2ccccc2C1=O
InChIInChI=1S/C25H27N3O4/c1-16(2)25(31)32-14-13-28(4)18-11-9-17(10-12-18)27-22-15-21(24(30)26-3)23(29)20-8-6-5-7-19(20)22/h5-12,15-16H,13-14H2,1-4H3,(H,26,30)/b27-22+
InChIKeyIDLJCHPWNNFYAD-HPNDGRJYSA-N
MW433.51 g/mol
LogP3.31
Rot. Bonds7

About 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate

2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate (PubChem CID 143490823) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate
PubChem CID143490823
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate
SMILESCNC(=O)C1=C/C(=N\c2ccc(N(C)CCOC(=O)C(C)C)cc2)c2ccccc2C1=O
InChIInChI=1S/C25H27N3O4/c1-16(2)25(31)32-14-13-28(4)18-11-9-17(10-12-18)27-22-15-21(24(30)26-3)23(29)20-8-6-5-7-19(20)22/h5-12,15-16H,13-14H2,1-4H3,(H,26,30)/b27-22+
InChIKeyIDLJCHPWNNFYAD-HPNDGRJYSA-N
XLogP3.31
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate (CID 143490823) is 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate is CNC(=O)C1=C/C(=N\c2ccc(N(C)CCOC(=O)C(C)C)cc2)c2ccccc2C1=O.
What is the InChIKey of 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate?
The InChIKey is IDLJCHPWNNFYAD-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(2)25(31)32-14-13-28(4)18-11-9-17(10-12-18)27-22-15-21(24(30)26-3)23(29)20-8-6-5-7-19(20)22/h5-12,15-16H,13-14H2,1-4H3,(H,26,30)/b27-22+.
What are the key properties of 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate?
2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate has a molecular weight of 433.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate is sourced from PubChem (CID 143490823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).