N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide

C21H36IN5O2 — CID 111009368

IUPACN-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C21H35N5O2.HI/c1-6-22-21(24(5)17-20(28)25(7-2)8-3)23-15-19(27)26(9-4)16-18-13-11-10-12-14-18;/h10-14H,6-9,15-17H2,1-5H3,(H,22,23);1H
InChIKeyVPVNDVHGRGVIOW-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.42
Rot. Bonds10

About N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide

N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide (PubChem CID 111009368) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
PubChem CID111009368
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC NameN-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C21H35N5O2.HI/c1-6-22-21(24(5)17-20(28)25(7-2)8-3)23-15-19(27)26(9-4)16-18-13-11-10-12-14-18;/h10-14H,6-9,15-17H2,1-5H3,(H,22,23);1H
InChIKeyVPVNDVHGRGVIOW-UHFFFAOYSA-N
XLogP2.42
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.42
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-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111158887
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
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
2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111009660
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009366
2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]-methylamino]acetamide
CID 111009669
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111010318
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The IUPAC name of N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide (CID 111009368) is N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The canonical SMILES for N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(CC)Cc1ccccc1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The InChIKey is VPVNDVHGRGVIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-6-22-21(24(5)17-20(28)25(7-2)8-3)23-15-19(27)26(9-4)16-18-13-11-10-12-14-18;/h10-14H,6-9,15-17H2,1-5H3,(H,22,23);1H.
What are the key properties of N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111009368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).