ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate

C20H25N3O3 — CID 109026119

IUPACethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)N(C)CCc2ccncc2)cc1
InChIInChI=1S/C20H25N3O3/c1-3-26-20(25)17-4-6-18(7-5-17)22-14-10-19(24)23(2)15-11-16-8-12-21-13-9-16/h4-9,12-13,22H,3,10-11,14-15H2,1-2H3
InChIKeyWVKPVFRDTBDPCC-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.76
Rot. Bonds9

About ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate

ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate (PubChem CID 109026119) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate
PubChem CID109026119
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)N(C)CCc2ccncc2)cc1
InChIInChI=1S/C20H25N3O3/c1-3-26-20(25)17-4-6-18(7-5-17)22-14-10-19(24)23(2)15-11-16-8-12-21-13-9-16/h4-9,12-13,22H,3,10-11,14-15H2,1-2H3
InChIKeyWVKPVFRDTBDPCC-UHFFFAOYSA-N
XLogP2.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate with MolForge

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Related Compounds

3-(tert-butylamino)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 54943632
3-(2-ethylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 109026051
3-(2-methoxy-5-methylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 109026081
N-methyl-3-(pentylamino)-N-(2-pyridin-4-ylethyl)propanamide
CID 109026028
N-methyl-3-[methyl(2-pyridin-4-ylethyl)amino]-N-(2-pyridin-4-ylethyl)propanamide
CID 109025999
2-(4-tert-butylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001538
N-methyl-3-(2-propan-2-ylanilino)-N-(2-pyridin-4-ylethyl)propanamide
CID 109026055
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
2-chloro-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 60913202
methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride
CID 168741293
4-fluoro-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 112993682

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate (CID 109026119) is ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(NCCC(=O)N(C)CCc2ccncc2)cc1.
What is the InChIKey of ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate?
The InChIKey is WVKPVFRDTBDPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-26-20(25)17-4-6-18(7-5-17)22-14-10-19(24)23(2)15-11-16-8-12-21-13-9-16/h4-9,12-13,22H,3,10-11,14-15H2,1-2H3.
What are the key properties of ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate?
ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109026119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).