methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H31IN4O3 — CID 110037564

IUPACmethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-6-12(2)18-16(17-11-14(21)19(3)4)20-9-7-13(8-10-20)15(22)23-5;/h12-13H,6-11H2,1-5H3,(H,17,18);1H
InChIKeyRTSKGLKLOQALGQ-UHFFFAOYSA-N
MW454.35 g/mol
LogP1.32
Rot. Bonds5

About methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 110037564) has the molecular formula C16H31IN4O3 and a molecular weight of 454.35 g/mol. Its IUPAC name is methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID110037564
Molecular FormulaC16H31IN4O3
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Namemethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-6-12(2)18-16(17-11-14(21)19(3)4)20-9-7-13(8-10-20)15(22)23-5;/h12-13H,6-11H2,1-5H3,(H,17,18);1H
InChIKeyRTSKGLKLOQALGQ-UHFFFAOYSA-N
XLogP1.32
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 110037564) is methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is RTSKGLKLOQALGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.HI/c1-6-12(2)18-16(17-11-14(21)19(3)4)20-9-7-13(8-10-20)15(22)23-5;/h12-13H,6-11H2,1-5H3,(H,17,18);1H.
What are the key properties of methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 454.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 110037564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).