N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C16H36IN5O3S — CID 111010470

IUPACN,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C16H35N5O3S.HI/c1-7-17-16(19(5)14-15(22)20(8-2)9-3)18-12-11-13-21(10-4)25(6,23)24;/h7-14H2,1-6H3,(H,17,18);1H
InChIKeyNHQVTPIFYVKTMN-UHFFFAOYSA-N
MW505.47 g/mol
LogP1.04
Rot. Bonds11

About N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111010470) has the molecular formula C16H36IN5O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111010470
Molecular FormulaC16H36IN5O3S
Molecular Weight505.47 g/mol
Exact Mass505.16
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C16H35N5O3S.HI/c1-7-17-16(19(5)14-15(22)20(8-2)9-3)18-12-11-13-21(10-4)25(6,23)24;/h7-14H2,1-6H3,(H,17,18);1H
InChIKeyNHQVTPIFYVKTMN-UHFFFAOYSA-N
XLogP1.04
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 110917855
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150
N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009810
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854
N,N-diethyl-2-[[N-ethyl-N'-(4-morpholin-4-ylbutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009506
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010004
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 62363760
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111010470) is N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is NHQVTPIFYVKTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O3S.HI/c1-7-17-16(19(5)14-15(22)20(8-2)9-3)18-12-11-13-21(10-4)25(6,23)24;/h7-14H2,1-6H3,(H,17,18);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 505.47 g/mol, XLogP of 1.04, 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'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111010470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).