2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H31IN6O — CID 110034738

IUPAC2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1cn(C)nc1-c1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C20H30N6O.HI/c1-5-6-12-21-20(23-14-18(27)25(2)3)22-13-17-15-26(4)24-19(17)16-10-8-7-9-11-16;/h7-11,15H,5-6,12-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyAWWQGUNWCITEIS-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.63
Rot. Bonds8

About 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034738) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034738
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC Name2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1cn(C)nc1-c1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C20H30N6O.HI/c1-5-6-12-21-20(23-14-18(27)25(2)3)22-13-17-15-26(4)24-19(17)16-10-8-7-9-11-16;/h7-11,15H,5-6,12-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyAWWQGUNWCITEIS-UHFFFAOYSA-N
XLogP2.63
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 110035243
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037057
2-[[N'-[(4-methoxyphenyl)methyl]-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036221
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide
CID 110035725
2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035251
2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015686
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111577852
2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034864
2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365177
2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365662

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034738) is 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\Cc1cn(C)nc1-c1ccccc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AWWQGUNWCITEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-5-6-12-21-20(23-14-18(27)25(2)3)22-13-17-15-26(4)24-19(17)16-10-8-7-9-11-16;/h7-11,15H,5-6,12-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).