tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline

C25H47N3O2 — CID 177362166

IUPACtert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline
SMILESCC.CCCCC(CC)N1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(N)cc1
InChIInChI=1S/C16H32N2O2.C7H9N.C2H6/c1-6-8-9-14(7-2)17-10-12-18(13-11-17)15(19)20-16(3,4)5;1-6-2-4-7(8)5-3-6;1-2/h14H,6-13H2,1-5H3;2-5H,8H2,1H3;1-2H3
InChIKeyAXDUMGHMQMPBBK-UHFFFAOYSA-N
MW421.67 g/mol
LogP6.11
Rot. Bonds5

About tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline

tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline (PubChem CID 177362166) has the molecular formula C25H47N3O2 and a molecular weight of 421.67 g/mol. Its IUPAC name is tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline.

Molecular Properties

Compound Nametert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline
PubChem CID177362166
Molecular FormulaC25H47N3O2
Molecular Weight421.67 g/mol
Exact Mass421.37
IUPAC Nametert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline
SMILESCC.CCCCC(CC)N1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(N)cc1
InChIInChI=1S/C16H32N2O2.C7H9N.C2H6/c1-6-8-9-14(7-2)17-10-12-18(13-11-17)15(19)20-16(3,4)5;1-6-2-4-7(8)5-3-6;1-2/h14H,6-13H2,1-5H3;2-5H,8H2,1H3;1-2H3
InChIKeyAXDUMGHMQMPBBK-UHFFFAOYSA-N
XLogP6.11
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline?
The IUPAC name of tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline (CID 177362166) is tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline.
What is the SMILES notation for tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline?
The canonical SMILES for tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline is CC.CCCCC(CC)N1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(N)cc1.
What is the InChIKey of tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline?
The InChIKey is AXDUMGHMQMPBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2.C7H9N.C2H6/c1-6-8-9-14(7-2)17-10-12-18(13-11-17)15(19)20-16(3,4)5;1-6-2-4-7(8)5-3-6;1-2/h14H,6-13H2,1-5H3;2-5H,8H2,1H3;1-2H3.
What are the key properties of tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline?
tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline has a molecular weight of 421.67 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline is sourced from PubChem (CID 177362166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).