tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate

C24H31ClN2O2 — CID 10024835

IUPACtert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H31ClN2O2/c1-18-5-11-21(12-6-18)27(17-19-7-9-20(25)10-8-19)22-13-15-26(16-14-22)23(28)29-24(2,3)4/h5-12,22H,13-17H2,1-4H3
InChIKeyTXYSUYOLHMKRHC-UHFFFAOYSA-N
MW414.98 g/mol
LogP6.05
Rot. Bonds4

About tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate

tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate (PubChem CID 10024835) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
PubChem CID10024835
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Nametert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H31ClN2O2/c1-18-5-11-21(12-6-18)27(17-19-7-9-20(25)10-8-19)22-13-15-26(16-14-22)23(28)29-24(2,3)4/h5-12,22H,13-17H2,1-4H3
InChIKeyTXYSUYOLHMKRHC-UHFFFAOYSA-N
XLogP6.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]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

tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072557
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71506034
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate (CID 10024835) is tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate is Cc1ccc(N(Cc2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate?
The InChIKey is TXYSUYOLHMKRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-18-5-11-21(12-6-18)27(17-19-7-9-20(25)10-8-19)22-13-15-26(16-14-22)23(28)29-24(2,3)4/h5-12,22H,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate has a molecular weight of 414.98 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 10024835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).