tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate

C23H39N3O2 — CID 134507804

IUPACtert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCCCCCNc1cc(C)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H39N3O2/c1-6-7-8-9-12-24-21-17-19(2)10-11-20(21)18-25-13-15-26(16-14-25)22(27)28-23(3,4)5/h10-11,17,24H,6-9,12-16,18H2,1-5H3
InChIKeyIVHNEKXNMPSLDY-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 134507804) has the molecular formula C23H39N3O2 and a molecular weight of 389.58 g/mol. Its IUPAC name is tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID134507804
Molecular FormulaC23H39N3O2
Molecular Weight389.58 g/mol
Exact Mass389.30
IUPAC Nametert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCCCCCNc1cc(C)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H39N3O2/c1-6-7-8-9-12-24-21-17-19(2)10-11-20(21)18-25-13-15-26(16-14-25)22(27)28-23(3,4)5/h10-11,17,24H,6-9,12-16,18H2,1-5H3
InChIKeyIVHNEKXNMPSLDY-UHFFFAOYSA-N
XLogP5.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate
CID 134509441
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate
CID 137383819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate (CID 134507804) is tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate is CCCCCCNc1cc(C)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is IVHNEKXNMPSLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O2/c1-6-7-8-9-12-24-21-17-19(2)10-11-20(21)18-25-13-15-26(16-14-25)22(27)28-23(3,4)5/h10-11,17,24H,6-9,12-16,18H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 389.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134507804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).