methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate

C26H29N3O2 — CID 67662970

IUPACmethyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)C(C)(c1ccccc1)N1CCN(C(c2ccccc2)c2ccccn2)CC1
InChIInChI=1S/C26H29N3O2/c1-26(25(30)31-2,22-13-7-4-8-14-22)29-19-17-28(18-20-29)24(21-11-5-3-6-12-21)23-15-9-10-16-27-23/h3-16,24H,17-20H2,1-2H3
InChIKeyHMJUGBPKUABIGE-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate

methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate (PubChem CID 67662970) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate
PubChem CID67662970
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Namemethyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)C(C)(c1ccccc1)N1CCN(C(c2ccccc2)c2ccccn2)CC1
InChIInChI=1S/C26H29N3O2/c1-26(25(30)31-2,22-13-7-4-8-14-22)29-19-17-28(18-20-29)24(21-11-5-3-6-12-21)23-15-9-10-16-27-23/h3-16,24H,17-20H2,1-2H3
InChIKeyHMJUGBPKUABIGE-UHFFFAOYSA-N
XLogP3.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(S)-hydroxy(pyridin-2-yl)methyl]-2-phenylbutanoate
CID 71662848
methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate
CID 97034680
1-[phenyl(pyridin-2-yl)methyl]piperidin-4-amine
CID 43130878
2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]ethanamine
CID 19370276
methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate
CID 97034679
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
CID 155563652
N-tert-butyl-2-phenyl-2-pyridin-2-ylacetamide
CID 110373379
methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
CID 54890200
3,5-dimethyl-1-[phenyl(pyridin-2-yl)methyl]piperazine
CID 63862974
1-[(2,6-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3948201
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 110480160

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate (CID 67662970) is methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate is COC(=O)C(C)(c1ccccc1)N1CCN(C(c2ccccc2)c2ccccn2)CC1.
What is the InChIKey of methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate?
The InChIKey is HMJUGBPKUABIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(25(30)31-2,22-13-7-4-8-14-22)29-19-17-28(18-20-29)24(21-11-5-3-6-12-21)23-15-9-10-16-27-23/h3-16,24H,17-20H2,1-2H3.
What are the key properties of methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate?
methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate has a molecular weight of 415.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 67662970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).