2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde

C54H76N8O4 — CID 145400654

IUPAC2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde
SMILESCCC(Cc1ccc(C)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CCC(Cc1ccc(C=O)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CN1CCN(C=O)CC1
InChIInChI=1S/C24H31N3O2.C24H33N3O.C6H12N2O/c1-4-24(26(2)3,17-19-5-7-20(18-28)8-6-19)23(29)21-9-11-22(12-10-21)27-15-13-25-14-16-27;1-5-24(26(3)4,18-20-8-6-19(2)7-9-20)23(28)21-10-12-22(13-11-21)27-16-14-25-15-17-27;1-7-2-4-8(6-9)5-3-7/h5-12,18,25H,4,13-17H2,1-3H3;6-13,25H,5,14-18H2,1-4H3;6H,2-5H2,1H3
InChIKeyBEQJPWVEJYBFOI-UHFFFAOYSA-N
MW901.25 g/mol
LogP5.98
Rot. Bonds16

About 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde

2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde (PubChem CID 145400654) has the molecular formula C54H76N8O4 and a molecular weight of 901.25 g/mol. Its IUPAC name is 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde
PubChem CID145400654
Molecular FormulaC54H76N8O4
Molecular Weight901.25 g/mol
Exact Mass900.60
IUPAC Name2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde
SMILESCCC(Cc1ccc(C)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CCC(Cc1ccc(C=O)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CN1CCN(C=O)CC1
InChIInChI=1S/C24H31N3O2.C24H33N3O.C6H12N2O/c1-4-24(26(2)3,17-19-5-7-20(18-28)8-6-19)23(29)21-9-11-22(12-10-21)27-15-13-25-14-16-27;1-5-24(26(3)4,18-20-8-6-19(2)7-9-20)23(28)21-10-12-22(13-11-21)27-16-14-25-15-17-27;1-7-2-4-8(6-9)5-3-7/h5-12,18,25H,4,13-17H2,1-3H3;6-13,25H,5,14-18H2,1-4H3;6H,2-5H2,1H3
InChIKeyBEQJPWVEJYBFOI-UHFFFAOYSA-N
XLogP5.98
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.25
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde?
The IUPAC name of 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde (CID 145400654) is 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde?
The canonical SMILES for 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde is CCC(Cc1ccc(C)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CCC(Cc1ccc(C=O)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CN1CCN(C=O)CC1.
What is the InChIKey of 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde?
The InChIKey is BEQJPWVEJYBFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2.C24H33N3O.C6H12N2O/c1-4-24(26(2)3,17-19-5-7-20(18-28)8-6-19)23(29)21-9-11-22(12-10-21)27-15-13-25-14-16-27;1-5-24(26(3)4,18-20-8-6-19(2)7-9-20)23(28)21-10-12-22(13-11-21)27-16-14-25-15-17-27;1-7-2-4-8(6-9)5-3-7/h5-12,18,25H,4,13-17H2,1-3H3;6-13,25H,5,14-18H2,1-4H3;6H,2-5H2,1H3.
What are the key properties of 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde?
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde has a molecular weight of 901.25 g/mol, XLogP of 5.98, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 145400654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).