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

C23H28Cl2N2O2 — CID 23137613

IUPACtert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2)CC1
InChIInChI=1S/C23H28Cl2N2O2/c1-23(2,3)29-22(28)26-13-11-19(12-14-26)27(18-7-5-4-6-8-18)16-17-9-10-20(24)21(25)15-17/h4-10,15,19H,11-14,16H2,1-3H3
InChIKeyWTDNXQQXQAGMNQ-UHFFFAOYSA-N
MW435.40 g/mol
LogP6.40
Rot. Bonds4

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

tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate (PubChem CID 23137613) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate
PubChem CID23137613
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Nametert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2)CC1
InChIInChI=1S/C23H28Cl2N2O2/c1-23(2,3)29-22(28)26-13-11-19(12-14-26)27(18-7-5-4-6-8-18)16-17-9-10-20(24)21(25)15-17/h4-10,15,19H,11-14,16H2,1-3H3
InChIKeyWTDNXQQXQAGMNQ-UHFFFAOYSA-N
XLogP6.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate (CID 23137613) is tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate?
The InChIKey is WTDNXQQXQAGMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-23(2,3)29-22(28)26-13-11-19(12-14-26)27(18-7-5-4-6-8-18)16-17-9-10-20(24)21(25)15-17/h4-10,15,19H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]piperidine-1-carboxylate has a molecular weight of 435.40 g/mol, XLogP of 6.40, 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]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 23137613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).