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

C24H30N6O2 — CID 70803008

IUPAC4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H30N6O2/c1-4-32-23-15-21(8-9-22(23)30-17-26-19(3)27-30)28-10-12-29(13-11-28)24(31)25-16-20-7-5-6-18(2)14-20/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,25,31)
InChIKeySZOXATGVYPRPTF-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.31
Rot. Bonds6

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

4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 70803008) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
PubChem CID70803008
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H30N6O2/c1-4-32-23-15-21(8-9-22(23)30-17-26-19(3)27-30)28-10-12-29(13-11-28)24(31)25-16-20-7-5-6-18(2)14-20/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,25,31)
InChIKeySZOXATGVYPRPTF-UHFFFAOYSA-N
XLogP3.31
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 70802869
N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802594
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 70803006
N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802562
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide
CID 70803012
4-(2-methoxyacetyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 87003706
N-[(3-methylphenyl)methyl]-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113106968
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113110019
N-benzyl-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 110363825
4-(5-chloro-2-methylphenyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106958
N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802507
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119063057

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide (CID 70803008) is 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)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-methylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide is CCOc1cc(N2CCN(C(=O)NCc3cccc(C)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-methylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is SZOXATGVYPRPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-4-32-23-15-21(8-9-22(23)30-17-26-19(3)27-30)28-10-12-29(13-11-28)24(31)25-16-20-7-5-6-18(2)14-20/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-methylphenyl)methyl]piperazine-1-carboxamide?
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 70803008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).