benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate

C25H32N2O3 — CID 59807157

IUPACbenzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate
SMILESCCC(=O)N(CC1CCCN(C(=O)OCc2ccccc2)C1)C(C)c1ccccc1
InChIInChI=1S/C25H32N2O3/c1-3-24(28)27(20(2)23-14-8-5-9-15-23)18-22-13-10-16-26(17-22)25(29)30-19-21-11-6-4-7-12-21/h4-9,11-12,14-15,20,22H,3,10,13,16-19H2,1-2H3
InChIKeyXOAQKAWSUYPRTN-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.03
Rot. Bonds7

About benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate

benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 59807157) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate
PubChem CID59807157
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namebenzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate
SMILESCCC(=O)N(CC1CCCN(C(=O)OCc2ccccc2)C1)C(C)c1ccccc1
InChIInChI=1S/C25H32N2O3/c1-3-24(28)27(20(2)23-14-8-5-9-15-23)18-22-13-10-16-26(17-22)25(29)30-19-21-11-6-4-7-12-21/h4-9,11-12,14-15,20,22H,3,10,13,16-19H2,1-2H3
InChIKeyXOAQKAWSUYPRTN-UHFFFAOYSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 96552575
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
N-(1-phenylethyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 161150903
N-[(1R)-1-phenylethyl]-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 10271032
benzyl 3-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 66564306
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl (3S)-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552079
benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 96552357

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate (CID 59807157) is benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate is CCC(=O)N(CC1CCCN(C(=O)OCc2ccccc2)C1)C(C)c1ccccc1.
What is the InChIKey of benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is XOAQKAWSUYPRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-24(28)27(20(2)23-14-8-5-9-15-23)18-22-13-10-16-26(17-22)25(29)30-19-21-11-6-4-7-12-21/h4-9,11-12,14-15,20,22H,3,10,13,16-19H2,1-2H3.
What are the key properties of benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate?
benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59807157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).