3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide

C22H36IN5O3S — CID 110986085

IUPAC3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H35N5O3S.HI/c1-2-23-22(24-12-8-21(28)25-20-11-15-31(29,30)17-20)26-19-9-13-27(14-10-19)16-18-6-4-3-5-7-18;/h3-7,19-20H,2,8-17H2,1H3,(H,25,28)(H2,23,24,26);1H
InChIKeyLHNDYFUOYLALQR-UHFFFAOYSA-N
MW577.53 g/mol
LogP1.52
Rot. Bonds8

About 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide

3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide (PubChem CID 110986085) has the molecular formula C22H36IN5O3S and a molecular weight of 577.53 g/mol. Its IUPAC name is 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
PubChem CID110986085
Molecular FormulaC22H36IN5O3S
Molecular Weight577.53 g/mol
Exact Mass577.16
IUPAC Name3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H35N5O3S.HI/c1-2-23-22(24-12-8-21(28)25-20-11-15-31(29,30)17-20)26-19-9-13-27(14-10-19)16-18-6-4-3-5-7-18;/h3-7,19-20H,2,8-17H2,1H3,(H,25,28)(H2,23,24,26);1H
InChIKeyLHNDYFUOYLALQR-UHFFFAOYSA-N
XLogP1.52
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 51.52
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-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111172542
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328419
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 110986260
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328420
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111141721
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The IUPAC name of 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide (CID 110986085) is 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The canonical SMILES for 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The InChIKey is LHNDYFUOYLALQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3S.HI/c1-2-23-22(24-12-8-21(28)25-20-11-15-31(29,30)17-20)26-19-9-13-27(14-10-19)16-18-6-4-3-5-7-18;/h3-7,19-20H,2,8-17H2,1H3,(H,25,28)(H2,23,24,26);1H.
What are the key properties of 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide has a molecular weight of 577.53 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide is sourced from PubChem (CID 110986085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).