2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H32N6O3 — CID 110033755

IUPAC2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1nn(C)c(OC)c1CN/C(=N/Cc1ccc(OC)cc1)NCC(=O)N(C)C
InChIInChI=1S/C21H32N6O3/c1-7-18-17(20(30-6)27(4)25-18)13-23-21(24-14-19(28)26(2)3)22-12-15-8-10-16(29-5)11-9-15/h8-11H,7,12-14H2,1-6H3,(H2,22,23,24)
InChIKeyPSYDXUBUIFUWGM-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.32
Rot. Bonds9

About 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110033755) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110033755
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1nn(C)c(OC)c1CN/C(=N/Cc1ccc(OC)cc1)NCC(=O)N(C)C
InChIInChI=1S/C21H32N6O3/c1-7-18-17(20(30-6)27(4)25-18)13-23-21(24-14-19(28)26(2)3)22-12-15-8-10-16(29-5)11-9-15/h8-11H,7,12-14H2,1-6H3,(H2,22,23,24)
InChIKeyPSYDXUBUIFUWGM-UHFFFAOYSA-N
XLogP1.32
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035513
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034232
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036210
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035711
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109401444
2-[[N'-[(4-methoxyphenyl)methyl]-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036221
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842557
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110033755) is 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCc1nn(C)c(OC)c1CN/C(=N/Cc1ccc(OC)cc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is PSYDXUBUIFUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-7-18-17(20(30-6)27(4)25-18)13-23-21(24-14-19(28)26(2)3)22-12-15-8-10-16(29-5)11-9-15/h8-11H,7,12-14H2,1-6H3,(H2,22,23,24).
What are the key properties of 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 416.53 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).