tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate

C31H37ClN2O3 — CID 68936467

IUPACtert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate
SMILESCC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)C(C)C1)c1cc(Cl)cc2ccccc12
InChIInChI=1S/C31H37ClN2O3/c1-21-19-31(24-12-7-6-8-13-24,15-16-34(21)29(36)37-30(3,4)5)20-28(35)33-22(2)27-18-25(32)17-23-11-9-10-14-26(23)27/h6-14,17-18,21-22H,15-16,19-20H2,1-5H3,(H,33,35)
InChIKeyMJMIDPMXPIZXAV-UHFFFAOYSA-N
MW521.10 g/mol
LogP7.42
Rot. Bonds5

About tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate (PubChem CID 68936467) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate
PubChem CID68936467
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Nametert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate
SMILESCC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)C(C)C1)c1cc(Cl)cc2ccccc12
InChIInChI=1S/C31H37ClN2O3/c1-21-19-31(24-12-7-6-8-13-24,15-16-34(21)29(36)37-30(3,4)5)20-28(35)33-22(2)27-18-25(32)17-23-11-9-10-14-26(23)27/h6-14,17-18,21-22H,15-16,19-20H2,1-5H3,(H,33,35)
InChIKeyMJMIDPMXPIZXAV-UHFFFAOYSA-N
XLogP7.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate 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 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 68932144
N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide
CID 91264112
tert-butyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 35704649
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide
CID 68934028
tert-butyl (1R,4R,6R)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746448
tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746446
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 165341918
tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 68761279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate (CID 68936467) is tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate is CC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)C(C)C1)c1cc(Cl)cc2ccccc12.
What is the InChIKey of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate?
The InChIKey is MJMIDPMXPIZXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-21-19-31(24-12-7-6-8-13-24,15-16-34(21)29(36)37-30(3,4)5)20-28(35)33-22(2)27-18-25(32)17-23-11-9-10-14-26(23)27/h6-14,17-18,21-22H,15-16,19-20H2,1-5H3,(H,33,35).
What are the key properties of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate has a molecular weight of 521.10 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 68936467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).