ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde

C17H28N4O3 — CID 170579237

IUPACethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde
SMILESCC.CNCC(=O)NC.O=CC1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C11H12N2O2.C4H10N2O.C2H6/c14-8-9-5-11(15)13(6-9)7-10-3-1-2-4-12-10;1-5-3-4(7)6-2;1-2/h1-4,8-9H,5-7H2;5H,3H2,1-2H3,(H,6,7);1-2H3
InChIKeySBEOFVLMTSRZDS-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.61
Rot. Bonds5

About ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde

ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde (PubChem CID 170579237) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde
PubChem CID170579237
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nameethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde
SMILESCC.CNCC(=O)NC.O=CC1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C11H12N2O2.C4H10N2O.C2H6/c14-8-9-5-11(15)13(6-9)7-10-3-1-2-4-12-10;1-5-3-4(7)6-2;1-2/h1-4,8-9H,5-7H2;5H,3H2,1-2H3,(H,6,7);1-2H3
InChIKeySBEOFVLMTSRZDS-UHFFFAOYSA-N
XLogP0.61
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 95532445
(3S)-N-(2-methylpentan-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94356863
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55683678
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569
(3R)-N-(5-methyl-2-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38418060
(3R)-5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125432
(3R)-N-[(2R)-1-methoxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 95129903
N-[4-(diethylamino)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183968
(3S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97202222
(3S)-N-[2-(2-ethylimidazol-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97269177
(3R)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38484906
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38825226

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde?
The IUPAC name of ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde (CID 170579237) is ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde.
What is the SMILES notation for ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde?
The canonical SMILES for ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde is CC.CNCC(=O)NC.O=CC1CC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde?
The InChIKey is SBEOFVLMTSRZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C4H10N2O.C2H6/c14-8-9-5-11(15)13(6-9)7-10-3-1-2-4-12-10;1-5-3-4(7)6-2;1-2/h1-4,8-9H,5-7H2;5H,3H2,1-2H3,(H,6,7);1-2H3.
What are the key properties of ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde?
ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde has a molecular weight of 336.44 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-(methylamino)acetamide;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 170579237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).