methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate

C22H35N3O5 — CID 8872122

IUPACmethyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN1CCN(Cc2ccc(OC)c(OC)c2)CC1)C(=O)OC
InChIInChI=1S/C22H35N3O5/c1-6-16(2)21(22(27)30-5)23-20(26)15-25-11-9-24(10-12-25)14-17-7-8-18(28-3)19(13-17)29-4/h7-8,13,16,21H,6,9-12,14-15H2,1-5H3,(H,23,26)/t16-,21-/m0/s1
InChIKeyZHOCVWYNVJFCGK-KKSFZXQISA-N
MW421.54 g/mol
LogP1.53
Rot. Bonds10

About methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate (PubChem CID 8872122) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate
PubChem CID8872122
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Namemethyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN1CCN(Cc2ccc(OC)c(OC)c2)CC1)C(=O)OC
InChIInChI=1S/C22H35N3O5/c1-6-16(2)21(22(27)30-5)23-20(26)15-25-11-9-24(10-12-25)14-17-7-8-18(28-3)19(13-17)29-4/h7-8,13,16,21H,6,9-12,14-15H2,1-5H3,(H,23,26)/t16-,21-/m0/s1
InChIKeyZHOCVWYNVJFCGK-KKSFZXQISA-N
XLogP1.53
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate 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

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8721129
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8721119
N-butan-2-yl-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113104320
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 33073903
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 8721089
N-(3,5-dimethoxyphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33074129
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 8872417
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8721043
methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597260
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
N-(2-chloro-4-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720949
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
CID 78773055

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate (CID 8872122) is methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CN1CCN(Cc2ccc(OC)c(OC)c2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate?
The InChIKey is ZHOCVWYNVJFCGK-KKSFZXQISA-N. The full InChI is InChI=1S/C22H35N3O5/c1-6-16(2)21(22(27)30-5)23-20(26)15-25-11-9-24(10-12-25)14-17-7-8-18(28-3)19(13-17)29-4/h7-8,13,16,21H,6,9-12,14-15H2,1-5H3,(H,23,26)/t16-,21-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate has a molecular weight of 421.54 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8872122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).