2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

C15H28N6O2 — CID 111950659

IUPAC2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(=O)NCCOC
InChIInChI=1S/C15H28N6O2/c1-6-16-15(19-10-14(22)17-7-8-23-5)18-9-13-11(2)20-21(4)12(13)3/h6-10H2,1-5H3,(H,17,22)(H2,16,18,19)
InChIKeyAVWLHTNREONJGP-UHFFFAOYSA-N
MW324.43 g/mol
LogP-0.15
Rot. Bonds8

About 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111950659) has the molecular formula C15H28N6O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111950659
Molecular FormulaC15H28N6O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Name2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(=O)NCCOC
InChIInChI=1S/C15H28N6O2/c1-6-16-15(19-10-14(22)17-7-8-23-5)18-9-13-11(2)20-21(4)12(13)3/h6-10H2,1-5H3,(H,17,22)(H2,16,18,19)
InChIKeyAVWLHTNREONJGP-UHFFFAOYSA-N
XLogP-0.15
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951269
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952757
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
ethyl 4-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111951431
1-(2-bromoprop-2-enyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119151592
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951784
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (CID 111950659) is 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC(=O)NCCOC.
What is the InChIKey of 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is AVWLHTNREONJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2/c1-6-16-15(19-10-14(22)17-7-8-23-5)18-9-13-11(2)20-21(4)12(13)3/h6-10H2,1-5H3,(H,17,22)(H2,16,18,19).
What are the key properties of 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 324.43 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111950659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).