N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

C20H30IN5O — CID 111009600

IUPACN,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C20H29N5O.HI/c1-5-21-20(24(4)15-19(26)25(6-2)7-3)23-14-18-17-11-9-8-10-16(17)12-13-22-18;/h8-13H,5-7,14-15H2,1-4H3,(H,21,23);1H
InChIKeyJDKGJUSIDFILBY-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.12
Rot. Bonds7

About N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009600) has the molecular formula C20H30IN5O and a molecular weight of 483.40 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009600
Molecular FormulaC20H30IN5O
Molecular Weight483.40 g/mol
Exact Mass483.15
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C20H29N5O.HI/c1-5-21-20(24(4)15-19(26)25(6-2)7-3)23-14-18-17-11-9-8-10-16(17)12-13-22-18;/h8-13H,5-7,14-15H2,1-4H3,(H,21,23);1H
InChIKeyJDKGJUSIDFILBY-UHFFFAOYSA-N
XLogP3.12
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
2-[[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009237
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382737
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009222
N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009230
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382738
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111010527
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009938
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009529

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009600) is N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\Cc1nccc2ccccc12)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is JDKGJUSIDFILBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.HI/c1-5-21-20(24(4)15-19(26)25(6-2)7-3)23-14-18-17-11-9-8-10-16(17)12-13-22-18;/h8-13H,5-7,14-15H2,1-4H3,(H,21,23);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).