bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)

C105H180N26 — CID 160767753

IUPACbis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)
SMILESCC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cn1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1
InChIInChI=1S/4C16H28N4.2C14H23N3.C13H22N4/c4*1-13(2)19-8-10-20(11-9-19)14-6-7-15(17-12-14)18-16(3,4)5;2*1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-13(2,3)16-12-5-4-11(10-15-12)17-8-6-14-7-9-17/h4*6-7,12-13H,8-11H2,1-5H3,(H,17,18);2*4-7,15-16H,8-11H2,1-3H3;4-5,10,14H,6-9H2,1-3H3,(H,15,16)
InChIKeyRYXFFRSEKVXLJA-UHFFFAOYSA-N
MW1806.78 g/mol
LogP17.60
Rot. Bonds18

About bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)

bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine) (PubChem CID 160767753) has the molecular formula C105H180N26 and a molecular weight of 1806.78 g/mol. Its IUPAC name is bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine).

Molecular Properties

Compound Namebis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)
PubChem CID160767753
Molecular FormulaC105H180N26
Molecular Weight1806.78 g/mol
Exact Mass1805.49
IUPAC Namebis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)
SMILESCC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cn1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1
InChIInChI=1S/4C16H28N4.2C14H23N3.C13H22N4/c4*1-13(2)19-8-10-20(11-9-19)14-6-7-15(17-12-14)18-16(3,4)5;2*1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-13(2,3)16-12-5-4-11(10-15-12)17-8-6-14-7-9-17/h4*6-7,12-13H,8-11H2,1-5H3,(H,17,18);2*4-7,15-16H,8-11H2,1-3H3;4-5,10,14H,6-9H2,1-3H3,(H,15,16)
InChIKeyRYXFFRSEKVXLJA-UHFFFAOYSA-N
XLogP17.60
TPSA220.39 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001806.78
LogP ≤ 517.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)?
The IUPAC name of bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine) (CID 160767753) is bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine).
What is the SMILES notation for bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)?
The canonical SMILES for bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine) is CC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cn1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.CC(C)N1CCN(c2ccc(NC(C)(C)C)nc2)CC1.
What is the InChIKey of bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)?
The InChIKey is RYXFFRSEKVXLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H28N4.2C14H23N3.C13H22N4/c4*1-13(2)19-8-10-20(11-9-19)14-6-7-15(17-12-14)18-16(3,4)5;2*1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-13(2,3)16-12-5-4-11(10-15-12)17-8-6-14-7-9-17/h4*6-7,12-13H,8-11H2,1-5H3,(H,17,18);2*4-7,15-16H,8-11H2,1-3H3;4-5,10,14H,6-9H2,1-3H3,(H,15,16).
What are the key properties of bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine)?
bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine) has a molecular weight of 1806.78 g/mol, XLogP of 17.60, 18 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-tert-butyl-4-piperazin-1-ylaniline);N-tert-butyl-5-piperazin-1-ylpyridin-2-amine;tetrakis(N-tert-butyl-5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-amine) is sourced from PubChem (CID 160767753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).