ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate

C18H26ClN3O3 — CID 60607073

IUPACethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(CC1CCCN1CC)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C18H26ClN3O3/c1-3-21-10-5-6-15(21)13-22(11-8-17(23)25-4-2)18(24)14-7-9-20-16(19)12-14/h7,9,12,15H,3-6,8,10-11,13H2,1-2H3
InChIKeyNAURETVHNNBSHI-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.61
Rot. Bonds8

About ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate

ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate (PubChem CID 60607073) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate
PubChem CID60607073
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Nameethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(CC1CCCN1CC)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C18H26ClN3O3/c1-3-21-10-5-6-15(21)13-22(11-8-17(23)25-4-2)18(24)14-7-9-20-16(19)12-14/h7,9,12,15H,3-6,8,10-11,13H2,1-2H3
InChIKeyNAURETVHNNBSHI-UHFFFAOYSA-N
XLogP2.61
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate
CID 56580528
ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
CID 49386125
N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridine-3-carboxamide
CID 51105924
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078088
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323120
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078074
(2-chloro-4-pyridinyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974569
3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323117
3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
CID 94820244
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridin-4-amine
CID 102824002
2-chloro-N,N-dipentylpyridine-4-carboxamide
CID 60776125
4-amino-3,5-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzamide
CID 82813502

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate (CID 60607073) is ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate is CCOC(=O)CCN(CC1CCCN1CC)C(=O)c1ccnc(Cl)c1.
What is the InChIKey of ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate?
The InChIKey is NAURETVHNNBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-3-21-10-5-6-15(21)13-22(11-8-17(23)25-4-2)18(24)14-7-9-20-16(19)12-14/h7,9,12,15H,3-6,8,10-11,13H2,1-2H3.
What are the key properties of ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate?
ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate has a molecular weight of 367.88 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate is sourced from PubChem (CID 60607073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).