tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate

C26H34Cl2N2O2 — CID 19076663

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H34Cl2N2O2/c1-26(2,3)32-25(31)29-18-22(21-9-10-23(27)24(28)17-21)13-16-30-14-11-20(12-15-30)19-7-5-4-6-8-19/h4-10,17,20,22H,11-16,18H2,1-3H3,(H,29,31)
InChIKeyAGGVYDXZQBLOHH-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.87
Rot. Bonds7

About tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate (PubChem CID 19076663) has the molecular formula C26H34Cl2N2O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate
PubChem CID19076663
Molecular FormulaC26H34Cl2N2O2
Molecular Weight477.48 g/mol
Exact Mass476.20
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H34Cl2N2O2/c1-26(2,3)32-25(31)29-18-22(21-9-10-23(27)24(28)17-21)13-16-30-14-11-20(12-15-30)19-7-5-4-6-8-19/h4-10,17,20,22H,11-16,18H2,1-3H3,(H,29,31)
InChIKeyAGGVYDXZQBLOHH-UHFFFAOYSA-N
XLogP6.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate (CID 19076663) is tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate is CC(C)(C)OC(=O)NCC(CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate?
The InChIKey is AGGVYDXZQBLOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O2/c1-26(2,3)32-25(31)29-18-22(21-9-10-23(27)24(28)17-21)13-16-30-14-11-20(12-15-30)19-7-5-4-6-8-19/h4-10,17,20,22H,11-16,18H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate?
tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate has a molecular weight of 477.48 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate is sourced from PubChem (CID 19076663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).