2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide

C33H50N6O3 — CID 19004111

IUPAC2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)N(C)CCNC)C1
InChIInChI=1S/C33H50N6O3/c1-5-7-15-22-36(23-16-8-6-2)32(41)37-25-26-38(30(27-37)31(40)35(4)24-21-34-3)33(42)39(28-17-11-9-12-18-28)29-19-13-10-14-20-29/h9-14,17-20,30,34H,5-8,15-16,21-27H2,1-4H3
InChIKeyYVMYVWZRBUVFAQ-UHFFFAOYSA-N
MW578.80 g/mol
LogP5.41
Rot. Bonds14

About 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide

2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide (PubChem CID 19004111) has the molecular formula C33H50N6O3 and a molecular weight of 578.80 g/mol. Its IUPAC name is 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide.

Molecular Properties

Compound Name2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
PubChem CID19004111
Molecular FormulaC33H50N6O3
Molecular Weight578.80 g/mol
Exact Mass578.39
IUPAC Name2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)N(C)CCNC)C1
InChIInChI=1S/C33H50N6O3/c1-5-7-15-22-36(23-16-8-6-2)32(41)37-25-26-38(30(27-37)31(40)35(4)24-21-34-3)33(42)39(28-17-11-9-12-18-28)29-19-13-10-14-20-29/h9-14,17-20,30,34H,5-8,15-16,21-27H2,1-4H3
InChIKeyYVMYVWZRBUVFAQ-UHFFFAOYSA-N
XLogP5.41
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide?
The IUPAC name of 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide (CID 19004111) is 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide.
What is the SMILES notation for 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide?
The canonical SMILES for 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide is CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)N(C)CCNC)C1.
What is the InChIKey of 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide?
The InChIKey is YVMYVWZRBUVFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N6O3/c1-5-7-15-22-36(23-16-8-6-2)32(41)37-25-26-38(30(27-37)31(40)35(4)24-21-34-3)33(42)39(28-17-11-9-12-18-28)29-19-13-10-14-20-29/h9-14,17-20,30,34H,5-8,15-16,21-27H2,1-4H3.
What are the key properties of 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide?
2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide has a molecular weight of 578.80 g/mol, XLogP of 5.41, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide is sourced from PubChem (CID 19004111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).