methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate

C25H32N2O3 — CID 97025897

IUPACmethyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate
SMILESCC[C@@H](c1ccccc1)N(CC(=O)OC)Cc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H32N2O3/c1-3-23(21-12-6-4-7-13-21)27(19-24(28)30-2)18-20-11-10-14-22(17-20)25(29)26-15-8-5-9-16-26/h4,6-7,10-14,17,23H,3,5,8-9,15-16,18-19H2,1-2H3/t23-/m0/s1
InChIKeyJUKOEUMADJHRRM-QHCPKHFHSA-N
MW408.54 g/mol
LogP4.44
Rot. Bonds8

About methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate

methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate (PubChem CID 97025897) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate
PubChem CID97025897
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namemethyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate
SMILESCC[C@@H](c1ccccc1)N(CC(=O)OC)Cc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H32N2O3/c1-3-23(21-12-6-4-7-13-21)27(19-24(28)30-2)18-20-11-10-14-22(17-20)25(29)26-15-8-5-9-16-26/h4,6-7,10-14,17,23H,3,5,8-9,15-16,18-19H2,1-2H3/t23-/m0/s1
InChIKeyJUKOEUMADJHRRM-QHCPKHFHSA-N
XLogP4.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate with MolForge

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Related Compounds

azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984
2-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119913340
[3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]-piperidin-1-ylmethanone
CID 111432744
[3-[[methyl-[2-(N-methylanilino)ethyl]amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 136524367
methyl 2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetate
CID 75488391
methoxyethane;3-(pyrrolidine-1-carbonyl)benzoic acid
CID 142843675
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
2-[3-(azepane-1-carbonyl)anilino]-N-(1-phenylpropyl)acetamide
CID 54841739
[3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 87023404

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate?
The IUPAC name of methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate (CID 97025897) is methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate is CC[C@@H](c1ccccc1)N(CC(=O)OC)Cc1cccc(C(=O)N2CCCCC2)c1.
What is the InChIKey of methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate?
The InChIKey is JUKOEUMADJHRRM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-23(21-12-6-4-7-13-21)27(19-24(28)30-2)18-20-11-10-14-22(17-20)25(29)26-15-8-5-9-16-26/h4,6-7,10-14,17,23H,3,5,8-9,15-16,18-19H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate?
methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate has a molecular weight of 408.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 97025897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).