4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide

C24H30N6O3 — CID 70802869

IUPAC4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3cccc(OC)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H30N6O3/c1-4-33-23-15-20(8-9-22(23)30-17-26-18(2)27-30)28-10-12-29(13-11-28)24(31)25-16-19-6-5-7-21(14-19)32-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,25,31)
InChIKeyVMFCPLBGSXSRQE-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.01
Rot. Bonds7

About 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide

4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 70802869) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID70802869
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3cccc(OC)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H30N6O3/c1-4-33-23-15-20(8-9-22(23)30-17-26-18(2)27-30)28-10-12-29(13-11-28)24(31)25-16-19-6-5-7-21(14-19)32-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,25,31)
InChIKeyVMFCPLBGSXSRQE-UHFFFAOYSA-N
XLogP3.01
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide (CID 70802869) is 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide is CCOc1cc(N2CCN(C(=O)NCc3cccc(OC)c3)CC2)ccc1-n1cnc(C)n1.
What is the InChIKey of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is VMFCPLBGSXSRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-4-33-23-15-20(8-9-22(23)30-17-26-18(2)27-30)28-10-12-29(13-11-28)24(31)25-16-19-6-5-7-21(14-19)32-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,25,31).
What are the key properties of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide?
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).