N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C20H35IN4O4 — CID 111010348

IUPACN,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C20H34N4O4.HI/c1-8-21-20(23(4)14-19(25)24(9-2)10-3)22-13-16-17(27-6)11-15(26-5)12-18(16)28-7;/h11-12H,8-10,13-14H2,1-7H3,(H,21,22);1H
InChIKeyZRTNZQODAFZFMY-UHFFFAOYSA-N
MW522.43 g/mol
LogP2.60
Rot. Bonds10

About N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111010348) has the molecular formula C20H35IN4O4 and a molecular weight of 522.43 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111010348
Molecular FormulaC20H35IN4O4
Molecular Weight522.43 g/mol
Exact Mass522.17
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C20H34N4O4.HI/c1-8-21-20(23(4)14-19(25)24(9-2)10-3)22-13-16-17(27-6)11-15(26-5)12-18(16)28-7;/h11-12H,8-10,13-14H2,1-7H3,(H,21,22);1H
InChIKeyZRTNZQODAFZFMY-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009895
2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009969
2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010021
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009938
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111010348) is N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is ZRTNZQODAFZFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4.HI/c1-8-21-20(23(4)14-19(25)24(9-2)10-3)22-13-16-17(27-6)11-15(26-5)12-18(16)28-7;/h11-12H,8-10,13-14H2,1-7H3,(H,21,22);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111010348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).