methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H31IN4O3 — CID 111252144

IUPACmethyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-5-17-16(19-9-8-18-14(21)12(2)3)20-10-6-13(7-11-20)15(22)23-4;/h12-13H,5-11H2,1-4H3,(H,17,19)(H,18,21);1H
InChIKeySYDWBAXRDKCBRW-UHFFFAOYSA-N
MW454.35 g/mol
LogP1.23
Rot. Bonds6

About methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252144) has the molecular formula C16H31IN4O3 and a molecular weight of 454.35 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252144
Molecular FormulaC16H31IN4O3
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Namemethyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-5-17-16(19-9-8-18-14(21)12(2)3)20-10-6-13(7-11-20)15(22)23-4;/h12-13H,5-11H2,1-4H3,(H,17,19)(H,18,21);1H
InChIKeySYDWBAXRDKCBRW-UHFFFAOYSA-N
XLogP1.23
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 51.23
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'}

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Related Compounds

methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253962
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252282
methyl 1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254457
methyl 1-[N'-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252801
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N-ethyl-N'-(2-pyrazol-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255305
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
N-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111746194
methyl 1-[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255054
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252144) is methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is SYDWBAXRDKCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.HI/c1-5-17-16(19-9-8-18-14(21)12(2)3)20-10-6-13(7-11-20)15(22)23-4;/h12-13H,5-11H2,1-4H3,(H,17,19)(H,18,21);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 454.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).