2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H33IN6O2 — CID 110036630

IUPAC2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCc1nn(C)cc1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1.I
InChIInChI=1S/C18H32N6O2.HI/c1-5-16-14(13-24(4)22-16)10-19-18(21-12-17(25)23(2)3)20-11-15-8-6-7-9-26-15;/h13,15H,5-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyDVOKGIXMOWGCCY-UHFFFAOYSA-N
MW492.41 g/mol
LogP1.29
Rot. Bonds7

About 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036630) has the molecular formula C18H33IN6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110036630
Molecular FormulaC18H33IN6O2
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC Name2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCc1nn(C)cc1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1.I
InChIInChI=1S/C18H32N6O2.HI/c1-5-16-14(13-24(4)22-16)10-19-18(21-12-17(25)23(2)3)20-11-15-8-6-7-9-26-15;/h13,15H,5-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyDVOKGIXMOWGCCY-UHFFFAOYSA-N
XLogP1.29
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 51.29
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033705
2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045079
N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111654709
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046468
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035378
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033379

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036630) is 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCc1nn(C)cc1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1.I.
What is the InChIKey of 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DVOKGIXMOWGCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2.HI/c1-5-16-14(13-24(4)22-16)10-19-18(21-12-17(25)23(2)3)20-11-15-8-6-7-9-26-15;/h13,15H,5-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).