[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone

C21H28N4O3 — CID 42210448

IUPAC[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3cnccn3)C2)cc1OC
InChIInChI=1S/C21H28N4O3/c1-24(12-8-16-6-7-19(27-2)20(13-16)28-3)17-5-4-11-25(15-17)21(26)18-14-22-9-10-23-18/h6-7,9-10,13-14,17H,4-5,8,11-12,15H2,1-3H3/t17-/m0/s1
InChIKeyBALVZZXQQLFKGJ-KRWDZBQOSA-N
MW384.48 g/mol
LogP2.27
Rot. Bonds7

About [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone

[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 42210448) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID42210448
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3cnccn3)C2)cc1OC
InChIInChI=1S/C21H28N4O3/c1-24(12-8-16-6-7-19(27-2)20(13-16)28-3)17-5-4-11-25(15-17)21(26)18-14-22-9-10-23-18/h6-7,9-10,13-14,17H,4-5,8,11-12,15H2,1-3H3/t17-/m0/s1
InChIKeyBALVZZXQQLFKGJ-KRWDZBQOSA-N
XLogP2.27
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone 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

[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 45245181
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 42594284
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
CID 45233057
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 95897270
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42210650

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone (CID 42210448) is [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone is COc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3cnccn3)C2)cc1OC.
What is the InChIKey of [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is BALVZZXQQLFKGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(12-8-16-6-7-19(27-2)20(13-16)28-3)17-5-4-11-25(15-17)21(26)18-14-22-9-10-23-18/h6-7,9-10,13-14,17H,4-5,8,11-12,15H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone?
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 384.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 42210448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).