methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H32IN3O3 — CID 111253962

IUPACmethyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCOC(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H31N3O3.HI/c1-5-17-16(18-9-6-12-22-13(2)3)19-10-7-14(8-11-19)15(20)21-4;/h13-14H,5-12H2,1-4H3,(H,17,18);1H
InChIKeyMHHDFAAQKBBXDZ-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.27
Rot. Bonds7

About methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253962) has the molecular formula C16H32IN3O3 and a molecular weight of 441.35 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253962
Molecular FormulaC16H32IN3O3
Molecular Weight441.35 g/mol
Exact Mass441.15
IUPAC Namemethyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCOC(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H31N3O3.HI/c1-5-17-16(18-9-6-12-22-13(2)3)19-10-7-14(8-11-19)15(20)21-4;/h13-14H,5-12H2,1-4H3,(H,17,18);1H
InChIKeyMHHDFAAQKBBXDZ-UHFFFAOYSA-N
XLogP2.27
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
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'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252282
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
ethyl 1-[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156540
methyl 1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254457
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
methyl 1-[N'-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252801

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253962) is methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCOC(C)C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is MHHDFAAQKBBXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.HI/c1-5-17-16(18-9-6-12-22-13(2)3)19-10-7-14(8-11-19)15(20)21-4;/h13-14H,5-12H2,1-4H3,(H,17,18);1H.
What are the key properties of methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 441.35 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).