ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H41IN6O3 — CID 111329793

IUPACethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H40N6O3.HI/c1-5-22-20(24-17-10-15-27(16-11-17)21(29)30-6-2)23-12-8-14-26-13-7-9-18(26)19(28)25(3)4;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyYDFIWHQPVBADMI-UHFFFAOYSA-N
MW552.50 g/mol
LogP1.72
Rot. Bonds8

About ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111329793) has the molecular formula C21H41IN6O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111329793
Molecular FormulaC21H41IN6O3
Molecular Weight552.50 g/mol
Exact Mass552.23
IUPAC Nameethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H40N6O3.HI/c1-5-22-20(24-17-10-15-27(16-11-17)21(29)30-6-2)23-12-8-14-26-13-7-9-18(26)19(28)25(3)4;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyYDFIWHQPVBADMI-UHFFFAOYSA-N
XLogP1.72
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945296
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111237490
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838356
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111195854
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736
ethyl 4-[[N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328981

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111329793) is ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is YDFIWHQPVBADMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O3.HI/c1-5-22-20(24-17-10-15-27(16-11-17)21(29)30-6-2)23-12-8-14-26-13-7-9-18(26)19(28)25(3)4;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111329793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).