N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C18H35IN6O — CID 111010242

IUPACN,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C18H34N6O.HI/c1-8-19-18(22(6)13-17(25)24(9-2)10-3)20-12-11-16-14(4)21-23(7)15(16)5;/h8-13H2,1-7H3,(H,19,20);1H
InChIKeyRXUABVPAWALGLE-UHFFFAOYSA-N
MW478.42 g/mol
LogP1.96
Rot. Bonds8

About N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111010242) has the molecular formula C18H35IN6O and a molecular weight of 478.42 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111010242
Molecular FormulaC18H35IN6O
Molecular Weight478.42 g/mol
Exact Mass478.19
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C18H34N6O.HI/c1-8-19-18(22(6)13-17(25)24(9-2)10-3)20-12-11-16-14(4)21-23(7)15(16)5;/h8-13H2,1-7H3,(H,19,20);1H
InChIKeyRXUABVPAWALGLE-UHFFFAOYSA-N
XLogP1.96
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109498151
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 109498152
N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009762
N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111941604
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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010197
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111281495
N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010148
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-imidazo[1,2-a]pyridin-2-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010086
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111010242) is N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCc1c(C)nn(C)c1C)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is RXUABVPAWALGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O.HI/c1-8-19-18(22(6)13-17(25)24(9-2)10-3)20-12-11-16-14(4)21-23(7)15(16)5;/h8-13H2,1-7H3,(H,19,20);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111010242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).