tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate

C24H33N5O3 — CID 24859081

IUPACtert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(NN(C=O)Cc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1
InChIInChI=1S/C24H33N5O3/c1-19-8-9-22(15-25-19)26-29(18-30)17-21-7-5-6-20(14-21)16-27-10-12-28(13-11-27)23(31)32-24(2,3)4/h5-9,14-15,18,26H,10-13,16-17H2,1-4H3
InChIKeyNUDJGLHWXBRXIK-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.43
Rot. Bonds7

About tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 24859081) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID24859081
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Nametert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(NN(C=O)Cc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1
InChIInChI=1S/C24H33N5O3/c1-19-8-9-22(15-25-19)26-29(18-30)17-21-7-5-6-20(14-21)16-27-10-12-28(13-11-27)23(31)32-24(2,3)4/h5-9,14-15,18,26H,10-13,16-17H2,1-4H3
InChIKeyNUDJGLHWXBRXIK-UHFFFAOYSA-N
XLogP3.43
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764838
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 160973082
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 58919238
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 24859081) is tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(NN(C=O)Cc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.
What is the InChIKey of tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NUDJGLHWXBRXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-19-8-9-22(15-25-19)26-29(18-30)17-21-7-5-6-20(14-21)16-27-10-12-28(13-11-27)23(31)32-24(2,3)4/h5-9,14-15,18,26H,10-13,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24859081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).