1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine

C43H83N5O4 — CID 167615842

IUPAC1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine
SMILESCC1CCN(C)CC1.CCCC(=O)CC.CCCC(=O)CCC.CCOC(=O)CC.CN1CCN(C)CC1.Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C12H18N2.C7H15N.C7H14O.C6H14N2.C6H12O.C5H10O2/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-7-3-5-8(2)6-4-7;1-3-5-7(8)6-4-2;1-7-3-5-8(2)6-4-7;1-3-5-6(7)4-2;1-3-5(6)7-4-2/h3-6H,7-10H2,1-2H3;7H,3-6H2,1-2H3;2*3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyLSNXVWSHTSQKJD-UHFFFAOYSA-N
MW734.17 g/mol
LogP7.84
Rot. Bonds10

About 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine

1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine (PubChem CID 167615842) has the molecular formula C43H83N5O4 and a molecular weight of 734.17 g/mol. Its IUPAC name is 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine
PubChem CID167615842
Molecular FormulaC43H83N5O4
Molecular Weight734.17 g/mol
Exact Mass733.64
IUPAC Name1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine
SMILESCC1CCN(C)CC1.CCCC(=O)CC.CCCC(=O)CCC.CCOC(=O)CC.CN1CCN(C)CC1.Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C12H18N2.C7H15N.C7H14O.C6H14N2.C6H12O.C5H10O2/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-7-3-5-8(2)6-4-7;1-3-5-7(8)6-4-2;1-7-3-5-8(2)6-4-7;1-3-5-6(7)4-2;1-3-5(6)7-4-2/h3-6H,7-10H2,1-2H3;7H,3-6H2,1-2H3;2*3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyLSNXVWSHTSQKJD-UHFFFAOYSA-N
XLogP7.84
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.17
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine?
The IUPAC name of 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine (CID 167615842) is 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine is CC1CCN(C)CC1.CCCC(=O)CC.CCCC(=O)CCC.CCOC(=O)CC.CN1CCN(C)CC1.Cc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine?
The InChIKey is LSNXVWSHTSQKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C7H15N.C7H14O.C6H14N2.C6H12O.C5H10O2/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-7-3-5-8(2)6-4-7;1-3-5-7(8)6-4-2;1-7-3-5-8(2)6-4-7;1-3-5-6(7)4-2;1-3-5(6)7-4-2/h3-6H,7-10H2,1-2H3;7H,3-6H2,1-2H3;2*3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine?
1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine has a molecular weight of 734.17 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 167615842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).