4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide

C17H26ClN3O — CID 113110302

IUPAC4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide
SMILESCC(C)(C)N1CCN(C(=O)NCCc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H26ClN3O/c1-17(2,3)21-11-9-20(10-12-21)16(22)19-8-7-14-5-4-6-15(18)13-14/h4-6,13H,7-12H2,1-3H3,(H,19,22)
InChIKeyBAQFMXDHFNEKGL-UHFFFAOYSA-N
MW323.87 g/mol
LogP3.01
Rot. Bonds3

About 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide

4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 113110302) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide
PubChem CID113110302
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide
SMILESCC(C)(C)N1CCN(C(=O)NCCc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H26ClN3O/c1-17(2,3)21-11-9-20(10-12-21)16(22)19-8-7-14-5-4-6-15(18)13-14/h4-6,13H,7-12H2,1-3H3,(H,19,22)
InChIKeyBAQFMXDHFNEKGL-UHFFFAOYSA-N
XLogP3.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119064353
N-[2-(3-chlorophenyl)ethyl]-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105682
N-[2-(3-chlorophenyl)ethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113110979
N-[2-(3-chlorophenyl)ethyl]-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113111009
3-(4-acetylpiperazin-1-yl)-N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-3-oxopropanamide
CID 108961228
N-[2-(3-chlorophenyl)ethyl]-4-(3-cyanophenyl)piperazine-1-carboxamide
CID 113111006
4-[2-(3-chlorophenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110171
N-[2-(3-chlorophenyl)ethyl]-3,3,4-trimethylpiperidine-1-carboxamide
CID 166321620
(3S)-3-amino-N-[2-(3-chlorophenyl)ethyl]piperidine-1-carboxamide;hydrochloride
CID 154904649
N-[2-(3-chlorophenyl)ethyl]-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 41252536
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
4-[2-(3-chlorophenyl)ethyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 110608445

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide (CID 113110302) is 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide is CC(C)(C)N1CCN(C(=O)NCCc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is BAQFMXDHFNEKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-17(2,3)21-11-9-20(10-12-21)16(22)19-8-7-14-5-4-6-15(18)13-14/h4-6,13H,7-12H2,1-3H3,(H,19,22).
What are the key properties of 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide?
4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 323.87 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 113110302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).