2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide

C18H35IN6O — CID 111010004

IUPAC2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C18H34N6O.HI/c1-7-19-18(22(6)14-17(25)23(8-2)9-3)20-11-10-12-24-16(5)13-15(4)21-24;/h13H,7-12,14H2,1-6H3,(H,19,20);1H
InChIKeyBEEGDNZMUZIBEI-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.27
Rot. Bonds9

About 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide

2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide (PubChem CID 111010004) has the molecular formula C18H35IN6O and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
PubChem CID111010004
Molecular FormulaC18H35IN6O
Molecular Weight478.42 g/mol
Exact Mass478.19
IUPAC Name2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C18H34N6O.HI/c1-7-19-18(22(6)14-17(25)23(8-2)9-3)20-11-10-12-24-16(5)13-15(4)21-24;/h13H,7-12,14H2,1-6H3,(H,19,20);1H
InChIKeyBEEGDNZMUZIBEI-UHFFFAOYSA-N
XLogP2.27
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
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

2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010005
N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010242
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111010209
N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010148
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N,N-diethyl-2-[[N-ethyl-N'-(4-morpholin-4-ylbutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009506
N,N-diethyl-2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009584
N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009494
N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009658
N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010470
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111026946

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide (CID 111010004) is 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The InChIKey is BEEGDNZMUZIBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O.HI/c1-7-19-18(22(6)14-17(25)23(8-2)9-3)20-11-10-12-24-16(5)13-15(4)21-24;/h13H,7-12,14H2,1-6H3,(H,19,20);1H.
What are the key properties of 2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 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-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide is sourced from PubChem (CID 111010004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).