N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide

C13H23N3O3 — CID 103533519

IUPACN-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide
SMILESCOC1CN(CCC(=O)N(C)CCC#N)CC1OC
InChIInChI=1S/C13H23N3O3/c1-15(7-4-6-14)13(17)5-8-16-9-11(18-2)12(10-16)19-3/h11-12H,4-5,7-10H2,1-3H3
InChIKeyCKFSHBDDYVHQQK-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.09
Rot. Bonds7

About N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide

N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide (PubChem CID 103533519) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide
PubChem CID103533519
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC NameN-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide
SMILESCOC1CN(CCC(=O)N(C)CCC#N)CC1OC
InChIInChI=1S/C13H23N3O3/c1-15(7-4-6-14)13(17)5-8-16-9-11(18-2)12(10-16)19-3/h11-12H,4-5,7-10H2,1-3H3
InChIKeyCKFSHBDDYVHQQK-UHFFFAOYSA-N
XLogP0.09
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-3-[4-(dimethylamino)piperidin-1-yl]-N-methylpropanamide
CID 43585997
N-(2-cyanoethyl)-3-(4-ethylpiperazin-1-yl)-N-methylpropanamide
CID 43288810
N-(2-cyanoethyl)-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylpropanamide
CID 107223079
N-(2-cyanoethyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]-N-methylpropanamide
CID 103895030
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
3-(3-azaspiro[5.5]undecan-3-yl)-N-(2-cyanoethyl)-N-methylpropanamide
CID 62937400
N-(2-cyanoethyl)-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)propanamide
CID 63608815
N-(2-cyanoethyl)-2-(3-methoxypiperidin-1-yl)-N-methylacetamide
CID 113231239
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide
CID 63004460
N-(2-cyanoethyl)-N-methyl-3-(2-methylpiperidin-1-yl)propanamide
CID 43288560
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975233

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide (CID 103533519) is N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide is COC1CN(CCC(=O)N(C)CCC#N)CC1OC.
What is the InChIKey of N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide?
The InChIKey is CKFSHBDDYVHQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-15(7-4-6-14)13(17)5-8-16-9-11(18-2)12(10-16)19-3/h11-12H,4-5,7-10H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide?
N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide has a molecular weight of 269.34 g/mol, XLogP of 0.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 103533519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).