tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate

C26H35Cl2N3O2 — CID 175190841

IUPACtert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CCN)cc2Cl)CC1c1ccc(CCN)cc1Cl
InChIInChI=1S/C26H35Cl2N3O2/c1-26(2,3)33-25(32)31-13-10-19(20-6-4-17(8-11-29)14-22(20)27)16-24(31)21-7-5-18(9-12-30)15-23(21)28/h4-7,14-15,19,24H,8-13,16,29-30H2,1-3H3
InChIKeyYPQABUOWMPPHQU-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate

tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate (PubChem CID 175190841) has the molecular formula C26H35Cl2N3O2 and a molecular weight of 492.49 g/mol. Its IUPAC name is tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate
PubChem CID175190841
Molecular FormulaC26H35Cl2N3O2
Molecular Weight492.49 g/mol
Exact Mass491.21
IUPAC Nametert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CCN)cc2Cl)CC1c1ccc(CCN)cc1Cl
InChIInChI=1S/C26H35Cl2N3O2/c1-26(2,3)33-25(32)31-13-10-19(20-6-4-17(8-11-29)14-22(20)27)16-24(31)21-7-5-18(9-12-30)15-23(21)28/h4-7,14-15,19,24H,8-13,16,29-30H2,1-3H3
InChIKeyYPQABUOWMPPHQU-UHFFFAOYSA-N
XLogP5.85
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940229
Tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
CID 134789866
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
tert-butyl N-[[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]methyl]carbamate
CID 172438809
N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 134802723
methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134802847
ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134803408
Methyl 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 134799821
N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2,2-dimethylpropanamide
CID 134800295
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide
CID 134801110
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate (CID 175190841) is tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(CCN)cc2Cl)CC1c1ccc(CCN)cc1Cl.
What is the InChIKey of tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate?
The InChIKey is YPQABUOWMPPHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O2/c1-26(2,3)33-25(32)31-13-10-19(20-6-4-17(8-11-29)14-22(20)27)16-24(31)21-7-5-18(9-12-30)15-23(21)28/h4-7,14-15,19,24H,8-13,16,29-30H2,1-3H3.
What are the key properties of tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate?
tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate has a molecular weight of 492.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 175190841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).