ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate

C21H26N4O4 — CID 109104386

IUPACethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cncc(C(=O)NCCCN(C)C)c1
InChIInChI=1S/C21H26N4O4/c1-4-29-21(28)17-8-5-6-9-18(17)24-20(27)16-12-15(13-22-14-16)19(26)23-10-7-11-25(2)3/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyMRMYVPXGELTRFY-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.19
Rot. Bonds9

About ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate

ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate (PubChem CID 109104386) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate
PubChem CID109104386
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nameethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cncc(C(=O)NCCCN(C)C)c1
InChIInChI=1S/C21H26N4O4/c1-4-29-21(28)17-8-5-6-9-18(17)24-20(27)16-12-15(13-22-14-16)19(26)23-10-7-11-25(2)3/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyMRMYVPXGELTRFY-UHFFFAOYSA-N
XLogP2.19
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109107303
5-N-(2,6-diethylphenyl)-3-N-[3-(dimethylamino)propyl]pyridine-3,5-dicarboxamide
CID 109104332
3-N-butyl-5-N-[3-(dimethylamino)propyl]pyridine-3,5-dicarboxamide
CID 109101925
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
5-N-(4-chloro-2-methylphenyl)-3-N-[3-(dimethylamino)propyl]pyridine-3,5-dicarboxamide
CID 109104343
ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109344845
5-N-(4-acetamidophenyl)-3-N-[3-(dimethylamino)propyl]pyridine-3,5-dicarboxamide
CID 109104366
5-N-[3-(dimethylamino)propyl]-3-N-(3-phenylpropyl)pyridine-3,5-dicarboxamide
CID 109104300
ethyl 2-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109153975
ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109302013
methyl 2-[[5-[2-(dimethylamino)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109229218
ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109246267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate (CID 109104386) is ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cncc(C(=O)NCCCN(C)C)c1.
What is the InChIKey of ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is MRMYVPXGELTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-29-21(28)17-8-5-6-9-18(17)24-20(27)16-12-15(13-22-14-16)19(26)23-10-7-11-25(2)3/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate?
ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109104386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).