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

C25H31N7O3 — CID 70802594

IUPACN-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3cccc(NC(C)=O)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C25H31N7O3/c1-4-35-24-15-22(8-9-23(24)32-17-27-18(2)29-32)30-10-12-31(13-11-30)25(34)26-16-20-6-5-7-21(14-20)28-19(3)33/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,34)(H,28,33)
InChIKeyGWVKNMZBYZOVSE-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.96
Rot. Bonds7

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

N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 70802594) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
PubChem CID70802594
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC NameN-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3cccc(NC(C)=O)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C25H31N7O3/c1-4-35-24-15-22(8-9-23(24)32-17-27-18(2)29-32)30-10-12-31(13-11-30)25(34)26-16-20-6-5-7-21(14-20)28-19(3)33/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,34)(H,28,33)
InChIKeyGWVKNMZBYZOVSE-UHFFFAOYSA-N
XLogP2.96
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylphenyl)methyl]piperazine-1-carboxamide
CID 70803008
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 70802869
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
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
4-(3-acetamidophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107155
N-(3-acetamidophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113737
N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
CID 70802923
4-(3-acetamidophenyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106787
N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
CID 88982836
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113110019

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (CID 70802594) is N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is CCOc1cc(N2CCN(C(=O)NCc3cccc(NC(C)=O)c3)CC2)ccc1-n1cnc(C)n1.
What is the InChIKey of N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is GWVKNMZBYZOVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-4-35-24-15-22(8-9-23(24)32-17-27-18(2)29-32)30-10-12-31(13-11-30)25(34)26-16-20-6-5-7-21(14-20)28-19(3)33/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,34)(H,28,33).
What are the key properties of N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).