tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate

C24H30Cl2N2O2 — CID 10003841

IUPACtert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H30Cl2N2O2/c1-17-5-8-19(9-6-17)28(16-18-7-10-21(25)22(26)15-18)20-11-13-27(14-12-20)23(29)30-24(2,3)4/h5-10,15,20H,11-14,16H2,1-4H3
InChIKeyRYULODSEUFYVIP-UHFFFAOYSA-N
MW449.42 g/mol
LogP6.71
Rot. Bonds4

About tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate

tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate (PubChem CID 10003841) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
PubChem CID10003841
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Nametert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H30Cl2N2O2/c1-17-5-8-19(9-6-17)28(16-18-7-10-21(25)22(26)15-18)20-11-13-27(14-12-20)23(29)30-24(2,3)4/h5-10,15,20H,11-14,16H2,1-4H3
InChIKeyRYULODSEUFYVIP-UHFFFAOYSA-N
XLogP6.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate (CID 10003841) is tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate is Cc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate?
The InChIKey is RYULODSEUFYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-17-5-8-19(9-6-17)28(16-18-7-10-21(25)22(26)15-18)20-11-13-27(14-12-20)23(29)30-24(2,3)4/h5-10,15,20H,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate has a molecular weight of 449.42 g/mol, XLogP of 6.71, 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-[(3,4-dichlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 10003841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).