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

C21H37IN4O2 — CID 111009366

IUPACN,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)COCc1ccccc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C21H36N4O2.HI/c1-6-22-21(24(5)15-20(26)25(7-2)8-3)23-14-18(4)16-27-17-19-12-10-9-11-13-19;/h9-13,18H,6-8,14-17H2,1-5H3,(H,22,23);1H
InChIKeyNSCHPWGPHYZDPS-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.22
Rot. Bonds11

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

N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009366) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009366
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)COCc1ccccc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C21H36N4O2.HI/c1-6-22-21(24(5)15-20(26)25(7-2)8-3)23-14-18(4)16-27-17-19-12-10-9-11-13-19;/h9-13,18H,6-8,14-17H2,1-5H3,(H,22,23);1H
InChIKeyNSCHPWGPHYZDPS-UHFFFAOYSA-N
XLogP3.22
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.22
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

2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854
N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009230
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111009660
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]-methylamino]acetamide
CID 111009669
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate
CID 111010273
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111849382
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009366) is N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CC(C)COCc1ccccc1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is NSCHPWGPHYZDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-6-22-21(24(5)15-20(26)25(7-2)8-3)23-14-18(4)16-27-17-19-12-10-9-11-13-19;/h9-13,18H,6-8,14-17H2,1-5H3,(H,22,23);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.22, 11 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'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).