N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C23H28N6O2 — CID 111850914

IUPACN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NCc1ccc(OC)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C23H28N6O2/c1-24-23(27-16-22(30)25-14-18-8-10-21(31-2)11-9-18)26-15-19-6-3-4-7-20(19)17-29-13-5-12-28-29/h3-13H,14-17H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyCOFPTPAQWAXXAB-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.92
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111850914) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111850914
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NCc1ccc(OC)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C23H28N6O2/c1-24-23(27-16-22(30)25-14-18-8-10-21(31-2)11-9-18)26-15-19-6-3-4-7-20(19)17-29-13-5-12-28-29/h3-13H,14-17H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyCOFPTPAQWAXXAB-UHFFFAOYSA-N
XLogP1.92
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111265662
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111851144
2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842557
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111182835
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851616
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851424
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850578
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850870
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111850914) is N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NCc1ccc(OC)cc1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is COFPTPAQWAXXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-24-23(27-16-22(30)25-14-18-8-10-21(31-2)11-9-18)26-15-19-6-3-4-7-20(19)17-29-13-5-12-28-29/h3-13H,14-17H2,1-2H3,(H,25,30)(H2,24,26,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 420.52 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111850914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).