2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C17H32N6O2 — CID 111786081

IUPAC2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(=O)N(C)C
InChIInChI=1S/C17H32N6O2/c1-7-25-10-8-9-18-17(20-12-16(24)22(4)5)19-11-15-13(2)21-23(6)14(15)3/h7-12H2,1-6H3,(H2,18,19,20)
InChIKeyMIDNAOLRLVFSLS-UHFFFAOYSA-N
MW352.48 g/mol
LogP0.59
Rot. Bonds9

About 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111786081) has the molecular formula C17H32N6O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111786081
Molecular FormulaC17H32N6O2
Molecular Weight352.48 g/mol
Exact Mass352.26
IUPAC Name2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(=O)N(C)C
InChIInChI=1S/C17H32N6O2/c1-7-25-10-8-9-18-17(20-12-16(24)22(4)5)19-11-15-13(2)21-23(6)14(15)3/h7-12H2,1-6H3,(H2,18,19,20)
InChIKeyMIDNAOLRLVFSLS-UHFFFAOYSA-N
XLogP0.59
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 50.59
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

1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365708
ethyl 4-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111951431
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110034360
2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111591727
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111545799
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951269
2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111950659
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036913
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951593

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111786081) is 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is MIDNAOLRLVFSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O2/c1-7-25-10-8-9-18-17(20-12-16(24)22(4)5)19-11-15-13(2)21-23(6)14(15)3/h7-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 352.48 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111786081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).