2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine

C18H39N3O2S — CID 143648176

IUPAC2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine
SMILESCC(C)(C)CCS(=O)(=O)CCNCCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C18H39N3O2S/c1-17(2,3)7-15-24(22,23)16-9-19-8-10-20-11-13-21(14-12-20)18(4,5)6/h19H,7-16H2,1-6H3
InChIKeyPQNIGFZRKQEEPM-UHFFFAOYSA-N
MW361.60 g/mol
LogP1.84
Rot. Bonds8

About 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine

2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine (PubChem CID 143648176) has the molecular formula C18H39N3O2S and a molecular weight of 361.60 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine
PubChem CID143648176
Molecular FormulaC18H39N3O2S
Molecular Weight361.60 g/mol
Exact Mass361.28
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine
SMILESCC(C)(C)CCS(=O)(=O)CCNCCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C18H39N3O2S/c1-17(2,3)7-15-24(22,23)16-9-19-8-10-20-11-13-21(14-12-20)18(4,5)6/h19H,7-16H2,1-6H3
InChIKeyPQNIGFZRKQEEPM-UHFFFAOYSA-N
XLogP1.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.60
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-methylpropan-1-amine
CID 62463178
2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 154623594
3-(4-tert-butylpiperazin-1-yl)-N-methylpropan-1-amine
CID 61430977
2-[2-(4-methylpiperazin-1-yl)ethylamino]ethanesulfonamide
CID 114384829
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 62560247
N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 62556729
N-[2-[2-(4-methylpiperazin-1-yl)ethylamino]ethyl]methanesulfonamide
CID 82888935
N-[2-(2-methoxyethylsulfonyl)ethyl]-3,3-dimethylbutan-1-amine
CID 106513199
1-tert-butyl-4-propylpiperazine
CID 58721754
1-tert-butyl-4-(2-piperazin-1-ylethyl)piperazine
CID 54983611
1-tert-butyl-4-(methylsulfonylmethyl)piperazine
CID 129088260
1-tert-butyl-4-(3,3,3-trifluoropropyl)piperazine
CID 59520016

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine (CID 143648176) is 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine is CC(C)(C)CCS(=O)(=O)CCNCCN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine?
The InChIKey is PQNIGFZRKQEEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3O2S/c1-17(2,3)7-15-24(22,23)16-9-19-8-10-20-11-13-21(14-12-20)18(4,5)6/h19H,7-16H2,1-6H3.
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine?
2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine has a molecular weight of 361.60 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine is sourced from PubChem (CID 143648176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).