methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate

C23H22N2O4 — CID 4245334

IUPACmethyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N2O4/c1-29-23(28)17-11-5-6-12-18(17)24-19-20(25-13-7-2-8-14-25)22(27)16-10-4-3-9-15(16)21(19)26/h3-6,9-12,24H,2,7-8,13-14H2,1H3
InChIKeySXNQROKZNVRQMQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate

methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate (PubChem CID 4245334) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate
PubChem CID4245334
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namemethyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N2O4/c1-29-23(28)17-11-5-6-12-18(17)24-19-20(25-13-7-2-8-14-25)22(27)16-10-4-3-9-15(16)21(19)26/h3-6,9-12,24H,2,7-8,13-14H2,1H3
InChIKeySXNQROKZNVRQMQ-UHFFFAOYSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)carbamate
CID 4154822
methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 2847809
1-[4-[(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)amino]phenyl]-1-(2-methoxyethyl)urea
CID 70033512
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 5339647
N-[4-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)sulfamoyl]phenyl]acetamide
CID 3594745
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 46349228
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate
CID 75489245
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate?
The IUPAC name of methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate (CID 4245334) is methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate is COC(=O)c1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate?
The InChIKey is SXNQROKZNVRQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-29-23(28)17-11-5-6-12-18(17)24-19-20(25-13-7-2-8-14-25)22(27)16-10-4-3-9-15(16)21(19)26/h3-6,9-12,24H,2,7-8,13-14H2,1H3.
What are the key properties of methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate?
methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate is sourced from PubChem (CID 4245334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).