2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

C15H29IN6O — CID 111279120

IUPAC2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C15H28N6O.HI/c1-5-7-17-14(22)11-19-15(16-4)18-8-6-9-21-13(3)10-12(2)20-21;/h10H,5-9,11H2,1-4H3,(H,17,22)(H2,16,18,19);1H
InChIKeyAAZVQTPQDXNAKO-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.20
Rot. Bonds8

About 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 111279120) has the molecular formula C15H29IN6O and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID111279120
Molecular FormulaC15H29IN6O
Molecular Weight436.34 g/mol
Exact Mass436.14
IUPAC Name2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C15H28N6O.HI/c1-5-7-17-14(22)11-19-15(16-4)18-8-6-9-21-13(3)10-12(2)20-21;/h10H,5-9,11H2,1-4H3,(H,17,22)(H2,16,18,19);1H
InChIKeyAAZVQTPQDXNAKO-UHFFFAOYSA-N
XLogP1.20
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.20
H-Bond Donors ≤ 53
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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
N-cyclohexyl-2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111280151
N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]acetamide
CID 115573473
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111278679
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111279411
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278440
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111279931

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (CID 111279120) is 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N\C)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is AAZVQTPQDXNAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O.HI/c1-5-7-17-14(22)11-19-15(16-4)18-8-6-9-21-13(3)10-12(2)20-21;/h10H,5-9,11H2,1-4H3,(H,17,22)(H2,16,18,19);1H.
What are the key properties of 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111279120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).