tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate

C27H34N4O5 — CID 69099965

IUPACtert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H34N4O5/c1-27(2,3)36-26(35)28-18-23(32)29-21-10-7-11-22(17-21)30-24(33)25(34)31-14-12-20(13-15-31)16-19-8-5-4-6-9-19/h4-11,17,20H,12-16,18H2,1-3H3,(H,28,35)(H,29,32)(H,30,33)
InChIKeyCOFUKAOEODVLHG-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate (PubChem CID 69099965) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate
PubChem CID69099965
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nametert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H34N4O5/c1-27(2,3)36-26(35)28-18-23(32)29-21-10-7-11-22(17-21)30-24(33)25(34)31-14-12-20(13-15-31)16-19-8-5-4-6-9-19/h4-11,17,20H,12-16,18H2,1-3H3,(H,28,35)(H,29,32)(H,30,33)
InChIKeyCOFUKAOEODVLHG-UHFFFAOYSA-N
XLogP3.57
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate
CID 69100254
2-(4-benzylpiperidin-1-yl)-N-(4-tert-butylphenyl)-2-oxoacetamide
CID 108507060
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
N-(4-anilinophenyl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 108507023
tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917245
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
N-[4-(benzylamino)phenyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 69100099
tert-butyl N-[2-[[1-(3-acetamidobenzoyl)piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916455
tert-butyl N-[2-[3-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917137
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate (CID 69099965) is tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate?
The InChIKey is COFUKAOEODVLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-27(2,3)36-26(35)28-18-23(32)29-21-10-7-11-22(17-21)30-24(33)25(34)31-14-12-20(13-15-31)16-19-8-5-4-6-9-19/h4-11,17,20H,12-16,18H2,1-3H3,(H,28,35)(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 69099965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).