tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate

C30H33ClN2O3 — CID 58791136

IUPACtert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(Cl)c(-c3ccc(-c4ccccc4)cc3)c2)CC1
InChIInChI=1S/C30H33ClN2O3/c1-30(2,3)36-29(35)33-17-15-21(16-18-33)20-32-28(34)25-13-14-27(31)26(19-25)24-11-9-23(10-12-24)22-7-5-4-6-8-22/h4-14,19,21H,15-18,20H2,1-3H3,(H,32,34)
InChIKeyHVQOPYRVFXUQDQ-UHFFFAOYSA-N
MW505.06 g/mol
LogP7.05
Rot. Bonds5

About tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58791136) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID58791136
Molecular FormulaC30H33ClN2O3
Molecular Weight505.06 g/mol
Exact Mass504.22
IUPAC Nametert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(Cl)c(-c3ccc(-c4ccccc4)cc3)c2)CC1
InChIInChI=1S/C30H33ClN2O3/c1-30(2,3)36-29(35)33-17-15-21(16-18-33)20-32-28(34)25-13-14-27(31)26(19-25)24-11-9-23(10-12-24)22-7-5-4-6-8-22/h4-14,19,21H,15-18,20H2,1-3H3,(H,32,34)
InChIKeyHVQOPYRVFXUQDQ-UHFFFAOYSA-N
XLogP7.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-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

N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide
CID 90794043
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 71197020
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate (CID 58791136) is tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(Cl)c(-c3ccc(-c4ccccc4)cc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is HVQOPYRVFXUQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O3/c1-30(2,3)36-29(35)33-17-15-21(16-18-33)20-32-28(34)25-13-14-27(31)26(19-25)24-11-9-23(10-12-24)22-7-5-4-6-8-22/h4-14,19,21H,15-18,20H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 505.06 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58791136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).