N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide

C19H31IN4O4S — CID 111881150

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O4S.HI/c1-3-20-19(22-13-15-7-5-6-8-17(15)27-4-2)21-11-9-18(24)23-16-10-12-28(25,26)14-16;/h5-8,16H,3-4,9-14H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyGWBMGEIEYIYSFT-UHFFFAOYSA-N
MW538.45 g/mol
LogP1.45
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111881150) has the molecular formula C19H31IN4O4S and a molecular weight of 538.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111881150
Molecular FormulaC19H31IN4O4S
Molecular Weight538.45 g/mol
Exact Mass538.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O4S.HI/c1-3-20-19(22-13-15-7-5-6-8-17(15)27-4-2)21-11-9-18(24)23-16-10-12-28(25,26)14-16;/h5-8,16H,3-4,9-14H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyGWBMGEIEYIYSFT-UHFFFAOYSA-N
XLogP1.45
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
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1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
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N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111854383
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111535859
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111361841
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111891139
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731267
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111881150) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCC(=O)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is GWBMGEIEYIYSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S.HI/c1-3-20-19(22-13-15-7-5-6-8-17(15)27-4-2)21-11-9-18(24)23-16-10-12-28(25,26)14-16;/h5-8,16H,3-4,9-14H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 538.45 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111881150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).