ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H40IN5O2 — CID 111328471

IUPACethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H39N5O2.HI/c1-7-20-18(21-14-17(23(5)6)13-15(3)4)22-16-9-11-24(12-10-16)19(25)26-8-2;/h15-17H,7-14H2,1-6H3,(H2,20,21,22);1H
InChIKeySWCRKKYESHVDNV-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.76
Rot. Bonds8

About ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328471) has the molecular formula C19H40IN5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328471
Molecular FormulaC19H40IN5O2
Molecular Weight497.47 g/mol
Exact Mass497.22
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H39N5O2.HI/c1-7-20-18(21-14-17(23(5)6)13-15(3)4)22-16-9-11-24(12-10-16)19(25)26-8-2;/h15-17H,7-14H2,1-6H3,(H2,20,21,22);1H
InChIKeySWCRKKYESHVDNV-UHFFFAOYSA-N
XLogP2.76
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317613
ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111789922
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327651
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327652
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329776
ethyl 4-[[N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838356
ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111330091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328471) is ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(CC(C)C)N(C)C)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is SWCRKKYESHVDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2.HI/c1-7-20-18(21-14-17(23(5)6)13-15(3)4)22-16-9-11-24(12-10-16)19(25)26-8-2;/h15-17H,7-14H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 2.76, 8 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)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).