N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C23H34IN5O2 — CID 111009230

IUPACN,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C23H33N5O2.HI/c1-5-24-23(27(4)17-21(29)28(6-2)7-3)26-16-20-14-11-15-25-22(20)30-18-19-12-9-8-10-13-19;/h8-15H,5-7,16-18H2,1-4H3,(H,24,26);1H
InChIKeyFMDZQAFXSCLBDG-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.54
Rot. Bonds10

About N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009230) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009230
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C23H33N5O2.HI/c1-5-24-23(27(4)17-21(29)28(6-2)7-3)26-16-20-14-11-15-25-22(20)30-18-19-12-9-8-10-13-19;/h8-15H,5-7,16-18H2,1-4H3,(H,24,26);1H
InChIKeyFMDZQAFXSCLBDG-UHFFFAOYSA-N
XLogP3.54
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.54
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

2-[[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009237
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009529
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109421379
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009366
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'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009600
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368
N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009169
3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274220
1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111179842
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009230) is N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\Cc1cccnc1OCc1ccccc1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is FMDZQAFXSCLBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-5-24-23(27(4)17-21(29)28(6-2)7-3)26-16-20-14-11-15-25-22(20)30-18-19-12-9-8-10-13-19;/h8-15H,5-7,16-18H2,1-4H3,(H,24,26);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.54, 10 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-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).