tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate

C25H33ClN2O4 — CID 142599106

IUPACtert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
SMILESCC(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.COC=O
InChIInChI=1S/C23H29ClN2O2.C2H4O2/c1-17(25-13-15-26(16-14-25)22(27)28-23(2,3)4)18-5-7-19(8-6-18)20-9-11-21(24)12-10-20;1-4-2-3/h5-12,17H,13-16H2,1-4H3;2H,1H3
InChIKeyNBFAHCFMXUAKBJ-UHFFFAOYSA-N
MW461.00 g/mol
LogP5.41
Rot. Bonds4

About tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate

tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate (PubChem CID 142599106) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
PubChem CID142599106
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Nametert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
SMILESCC(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.COC=O
InChIInChI=1S/C23H29ClN2O2.C2H4O2/c1-17(25-13-15-26(16-14-25)22(27)28-23(2,3)4)18-5-7-19(8-6-18)20-9-11-21(24)12-10-20;1-4-2-3/h5-12,17H,13-16H2,1-4H3;2H,1H3
InChIKeyNBFAHCFMXUAKBJ-UHFFFAOYSA-N
XLogP5.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244
tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
CID 178027182
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate
CID 142156946
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704753
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate?
The IUPAC name of tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate (CID 142599106) is tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate.
What is the SMILES notation for tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate?
The canonical SMILES for tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate is CC(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.COC=O.
What is the InChIKey of tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate?
The InChIKey is NBFAHCFMXUAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2.C2H4O2/c1-17(25-13-15-26(16-14-25)22(27)28-23(2,3)4)18-5-7-19(8-6-18)20-9-11-21(24)12-10-20;1-4-2-3/h5-12,17H,13-16H2,1-4H3;2H,1H3.
What are the key properties of tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate?
tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate has a molecular weight of 461.00 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate is sourced from PubChem (CID 142599106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).