tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate

C29H39N3O4 — CID 55972361

IUPACtert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)C1CCN(C(=O)CCc2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O4/c1-5-31(28(35)36-29(2,3)4)21-24-13-9-10-14-25(24)30-27(34)23-17-19-32(20-18-23)26(33)16-15-22-11-7-6-8-12-22/h6-14,23H,5,15-21H2,1-4H3,(H,30,34)
InChIKeyHZOMBXMXCPSJPT-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.25
Rot. Bonds8

About tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate

tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 55972361) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate
PubChem CID55972361
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Nametert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)C1CCN(C(=O)CCc2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O4/c1-5-31(28(35)36-29(2,3)4)21-24-13-9-10-14-25(24)30-27(34)23-17-19-32(20-18-23)26(33)16-15-22-11-7-6-8-12-22/h6-14,23H,5,15-21H2,1-4H3,(H,30,34)
InChIKeyHZOMBXMXCPSJPT-UHFFFAOYSA-N
XLogP5.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
1-acetyl-N-[2-[(dimethylamino)methyl]phenyl]piperidine-4-carboxamide
CID 47029013
tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
CID 60557854
tert-butyl N-ethyl-N-[[2-[3-(3-methoxyphenyl)propanoylamino]phenyl]methyl]carbamate
CID 60557825
tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate
CID 55700260
N-(3-methylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113006134
ethyl N-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]carbamate
CID 46411072
1-(3-phenylpropanoyl)piperidine-4-carbohydrazide
CID 54794050
N-(2-amino-5-methoxyphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide;hydrochloride
CID 119420626
tert-butyl N-ethyl-N-[[2-[[2-(4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 60557886
tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 55972748
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate (CID 55972361) is tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate is CCN(Cc1ccccc1NC(=O)C1CCN(C(=O)CCc2ccccc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate?
The InChIKey is HZOMBXMXCPSJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-5-31(28(35)36-29(2,3)4)21-24-13-9-10-14-25(24)30-27(34)23-17-19-32(20-18-23)26(33)16-15-22-11-7-6-8-12-22/h6-14,23H,5,15-21H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 493.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55972361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).