ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate

C24H30N4O4 — CID 166355416

IUPACethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)NC3CCC(C)NC3C)c2)c1
InChIInChI=1S/C24H30N4O4/c1-4-32-23(30)18-8-6-9-19(14-18)26-22(29)17-7-5-10-20(13-17)27-24(31)28-21-12-11-15(2)25-16(21)3/h5-10,13-16,21,25H,4,11-12H2,1-3H3,(H,26,29)(H2,27,28,31)
InChIKeyORUQGJYMUOZQFL-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.77
Rot. Bonds6

About ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate

ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate (PubChem CID 166355416) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate
PubChem CID166355416
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Nameethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)NC3CCC(C)NC3C)c2)c1
InChIInChI=1S/C24H30N4O4/c1-4-32-23(30)18-8-6-9-19(14-18)26-22(29)17-7-5-10-20(13-17)27-24(31)28-21-12-11-15(2)25-16(21)3/h5-10,13-16,21,25H,4,11-12H2,1-3H3,(H,26,29)(H2,27,28,31)
InChIKeyORUQGJYMUOZQFL-UHFFFAOYSA-N
XLogP3.77
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate with MolForge

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Related Compounds

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CID 17066429
ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
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ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 100593596

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate (CID 166355416) is ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)NC3CCC(C)NC3C)c2)c1.
What is the InChIKey of ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate?
The InChIKey is ORUQGJYMUOZQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-4-32-23(30)18-8-6-9-19(14-18)26-22(29)17-7-5-10-20(13-17)27-24(31)28-21-12-11-15(2)25-16(21)3/h5-10,13-16,21,25H,4,11-12H2,1-3H3,(H,26,29)(H2,27,28,31).
What are the key properties of ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate?
ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate has a molecular weight of 438.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate is sourced from PubChem (CID 166355416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).