N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C21H34IN5O — CID 111979378

IUPACN,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C21H33N5O.HI/c1-5-22-21(25(4)16-20(27)26(6-2)7-3)23-14-10-11-17-15-24-19-13-9-8-12-18(17)19;/h8-9,12-13,15,24H,5-7,10-11,14,16H2,1-4H3,(H,22,23);1H
InChIKeyJJCUKJBOLYZPKX-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.48
Rot. Bonds9

About N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111979378) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111979378
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C21H33N5O.HI/c1-5-22-21(25(4)16-20(27)26(6-2)7-3)23-14-10-11-17-15-24-19-13-9-8-12-18(17)19;/h8-9,12-13,15,24H,5-7,10-11,14,16H2,1-4H3,(H,22,23);1H
InChIKeyJJCUKJBOLYZPKX-UHFFFAOYSA-N
XLogP3.48
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965
2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009913
N,N-diethyl-2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009584
N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009494
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111987372
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 111979481
N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009600
N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide
CID 111009655
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 110997170

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111979378) is N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCCc1c[nH]c2ccccc12)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is JJCUKJBOLYZPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-5-22-21(25(4)16-20(27)26(6-2)7-3)23-14-10-11-17-15-24-19-13-9-8-12-18(17)19;/h8-9,12-13,15,24H,5-7,10-11,14,16H2,1-4H3,(H,22,23);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111979378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).