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

C17H30N6O2 — CID 110035987

IUPAC2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\Cc1ccn(C2CCCC2)n1)NCC(=O)N(C)C
InChIInChI=1S/C17H30N6O2/c1-22(2)16(24)13-20-17(18-9-11-25-3)19-12-14-8-10-23(21-14)15-6-4-5-7-15/h8,10,15H,4-7,9,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyNXVDJANVJBHXMZ-UHFFFAOYSA-N
MW350.47 g/mol
LogP0.77
Rot. Bonds8

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

2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110035987) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110035987
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\Cc1ccn(C2CCCC2)n1)NCC(=O)N(C)C
InChIInChI=1S/C17H30N6O2/c1-22(2)16(24)13-20-17(18-9-11-25-3)19-12-14-8-10-23(21-14)15-6-4-5-7-15/h8,10,15H,4-7,9,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyNXVDJANVJBHXMZ-UHFFFAOYSA-N
XLogP0.77
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.77
H-Bond Donors ≤ 52
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

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-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036473
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034034
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035050
1-(1-cyclohexylpyrazol-3-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591641
2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472738
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873
2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544501
2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363931
2-[[N-(2-methoxyethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544989
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544778

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110035987) is 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is COCCN/C(=N\Cc1ccn(C2CCCC2)n1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is NXVDJANVJBHXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-22(2)16(24)13-20-17(18-9-11-25-3)19-12-14-8-10-23(21-14)15-6-4-5-7-15/h8,10,15H,4-7,9,11-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 350.47 g/mol, XLogP of 0.77, 8 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-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).