ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H44IN5O3 — CID 110044916

IUPACethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCCCCC(C)(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C22H43N5O3.HI/c1-7-9-10-13-22(3,4)17-24-20(23-16-19(28)26(5)6)25-18-11-14-27(15-12-18)21(29)30-8-2;/h18H,7-17H2,1-6H3,(H2,23,24,25);1H
InChIKeySCFHYGGVSIDGQU-UHFFFAOYSA-N
MW553.53 g/mol
LogP3.46
Rot. Bonds10

About ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110044916) has the molecular formula C22H44IN5O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110044916
Molecular FormulaC22H44IN5O3
Molecular Weight553.53 g/mol
Exact Mass553.25
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCCCCC(C)(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C22H43N5O3.HI/c1-7-9-10-13-22(3,4)17-24-20(23-16-19(28)26(5)6)25-18-11-14-27(15-12-18)21(29)30-8-2;/h18H,7-17H2,1-6H3,(H2,23,24,25);1H
InChIKeySCFHYGGVSIDGQU-UHFFFAOYSA-N
XLogP3.46
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
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'}

Analyze ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110033864
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040430
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110045880
ethyl 4-[[N-(3-cyclohexyloxypropyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111863029
2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044918
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862973
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862957
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492
2-[[[(1-benzylpiperidin-4-yl)amino]-[(4-methoxy-2,2-dimethylbutyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110034315
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040476
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110047721

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110044916) is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCCCCC(C)(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is SCFHYGGVSIDGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O3.HI/c1-7-9-10-13-22(3,4)17-24-20(23-16-19(28)26(5)6)25-18-11-14-27(15-12-18)21(29)30-8-2;/h18H,7-17H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 553.53 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110044916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).