2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide

C18H31N5O2 — CID 100837840

IUPAC2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide
SMILESCCN(CCC#N)C(=O)CN1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C18H31N5O2/c1-4-21(7-5-6-19)18(25)14-20-12-15(2)17(13-20)23-10-8-22(9-11-23)16(3)24/h15,17H,4-5,7-14H2,1-3H3/t15-,17-/m0/s1
InChIKeyMEWXNCJWENCFFB-RDJZCZTQSA-N
MW349.48 g/mol
LogP0.23
Rot. Bonds6

About 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide

2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide (PubChem CID 100837840) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide
PubChem CID100837840
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide
SMILESCCN(CCC#N)C(=O)CN1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C18H31N5O2/c1-4-21(7-5-6-19)18(25)14-20-12-15(2)17(13-20)23-10-8-22(9-11-23)16(3)24/h15,17H,4-5,7-14H2,1-3H3/t15-,17-/m0/s1
InChIKeyMEWXNCJWENCFFB-RDJZCZTQSA-N
XLogP0.23
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-N-ethyl-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110899377
N-(2-cyanoethyl)-N-ethyl-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110897527
N-(2-cyanoethyl)-2-[2-[2-[2-cyanoethyl(ethyl)amino]-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-8-yl]-N-ethylacetamide
CID 166211933
1-[4-[1-(2-cyclopentylethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 71927805
2-[(3S,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 98772786
N,N-bis(2-cyanoethyl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]acetamide
CID 55446481
2-[3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 71872029
2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 129462004
1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927787
N-(2-cyanoethyl)-2-(3,4-dimethylpiperidin-1-yl)-N-methylacetamide
CID 115873414
1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 129490319
1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024455

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide?
The IUPAC name of 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide (CID 100837840) is 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide.
What is the SMILES notation for 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide?
The canonical SMILES for 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide is CCN(CCC#N)C(=O)CN1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide?
The InChIKey is MEWXNCJWENCFFB-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-4-21(7-5-6-19)18(25)14-20-12-15(2)17(13-20)23-10-8-22(9-11-23)16(3)24/h15,17H,4-5,7-14H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide?
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide has a molecular weight of 349.48 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(2-cyanoethyl)-N-ethylacetamide is sourced from PubChem (CID 100837840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).