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

C16H36IN5O2 — CID 111009810

IUPACN,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCN(C)CCOC)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C16H35N5O2.HI/c1-7-17-16(18-10-11-19(4)12-13-23-6)20(5)14-15(22)21(8-2)9-3;/h7-14H2,1-6H3,(H,17,18);1H
InChIKeyYDKRUGFIYOGKTA-UHFFFAOYSA-N
MW457.40 g/mol
LogP0.95
Rot. Bonds11

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

N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009810) has the molecular formula C16H36IN5O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009810
Molecular FormulaC16H36IN5O2
Molecular Weight457.40 g/mol
Exact Mass457.19
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCN(C)CCOC)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C16H35N5O2.HI/c1-7-17-16(18-10-11-19(4)12-13-23-6)20(5)14-15(22)21(8-2)9-3;/h7-14H2,1-6H3,(H,17,18);1H
InChIKeyYDKRUGFIYOGKTA-UHFFFAOYSA-N
XLogP0.95
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 50.95
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

N,N-diethyl-2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009584
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150
N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010470
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 110951121
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate
CID 111010273
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111009577
2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010397
N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010148
N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010348

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009810) is N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCN(C)CCOC)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is YDKRUGFIYOGKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2.HI/c1-7-17-16(18-10-11-19(4)12-13-23-6)20(5)14-15(22)21(8-2)9-3;/h7-14H2,1-6H3,(H,17,18);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 0.95, 11 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-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).