tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate

C31H44N2O4 — CID 139836287

IUPACtert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate
SMILESCN(CCC(O)c1ccc(C(=O)CCCC2CCN(Cc3ccccc3)CC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44N2O4/c1-31(2,3)37-30(36)32(4)20-19-29(35)27-15-13-26(14-16-27)28(34)12-8-11-24-17-21-33(22-18-24)23-25-9-6-5-7-10-25/h5-7,9-10,13-16,24,29,35H,8,11-12,17-23H2,1-4H3
InChIKeyNVIVNZKUPPXDLW-UHFFFAOYSA-N
MW508.70 g/mol
LogP6.24
Rot. Bonds11

About tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate (PubChem CID 139836287) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate
PubChem CID139836287
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Nametert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate
SMILESCN(CCC(O)c1ccc(C(=O)CCCC2CCN(Cc3ccccc3)CC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44N2O4/c1-31(2,3)37-30(36)32(4)20-19-29(35)27-15-13-26(14-16-27)28(34)12-8-11-24-17-21-33(22-18-24)23-25-9-6-5-7-10-25/h5-7,9-10,13-16,24,29,35H,8,11-12,17-23H2,1-4H3
InChIKeyNVIVNZKUPPXDLW-UHFFFAOYSA-N
XLogP6.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one
CID 139836303
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one
CID 139836307
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
tert-butyl N-[(1S,3R)-3-(4-benzylpiperazin-1-yl)cyclopentyl]-N-methylcarbamate
CID 46175795
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate (CID 139836287) is tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate is CN(CCC(O)c1ccc(C(=O)CCCC2CCN(Cc3ccccc3)CC2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate?
The InChIKey is NVIVNZKUPPXDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-31(2,3)37-30(36)32(4)20-19-29(35)27-15-13-26(14-16-27)28(34)12-8-11-24-17-21-33(22-18-24)23-25-9-6-5-7-10-25/h5-7,9-10,13-16,24,29,35H,8,11-12,17-23H2,1-4H3.
What are the key properties of tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate?
tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate has a molecular weight of 508.70 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 139836287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).