2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C23H34N6O2 — CID 110036473

IUPAC2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/Cc2ccn(C3CCCC3)n2)NCC(=O)N(C)C)cc1
InChIInChI=1S/C23H34N6O2/c1-28(2)22(30)17-26-23(24-14-12-18-8-10-21(31-3)11-9-18)25-16-19-13-15-29(27-19)20-6-4-5-7-20/h8-11,13,15,20H,4-7,12,14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyVITUXYFEWCBPLH-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.37
Rot. Bonds9

About 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110036473) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110036473
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/Cc2ccn(C3CCCC3)n2)NCC(=O)N(C)C)cc1
InChIInChI=1S/C23H34N6O2/c1-28(2)22(30)17-26-23(24-14-12-18-8-10-21(31-3)11-9-18)25-16-19-13-15-29(27-19)20-6-4-5-7-20/h8-11,13,15,20H,4-7,12,14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyVITUXYFEWCBPLH-UHFFFAOYSA-N
XLogP2.37
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035987
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034533
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036913
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034034
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493945
2-[[N'-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111538261
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035050
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035513
2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540053
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111169936
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111670948

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110036473) is 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(CCN/C(=N/Cc2ccn(C3CCCC3)n2)NCC(=O)N(C)C)cc1.
What is the InChIKey of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is VITUXYFEWCBPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-28(2)22(30)17-26-23(24-14-12-18-8-10-21(31-3)11-9-18)25-16-19-13-15-29(27-19)20-6-4-5-7-20/h8-11,13,15,20H,4-7,12,14,16-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 426.57 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).