methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate

C20H30N4O3 — CID 111252587

IUPACmethyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(=O)Nc1cccc(CC)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H30N4O3/c1-4-15-7-6-8-17(13-15)23-18(25)14-22-20(21-5-2)24-11-9-16(10-12-24)19(26)27-3/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyLAFJNBDPQVAWBY-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.04
Rot. Bonds6

About methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252587) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252587
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Namemethyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(=O)Nc1cccc(CC)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H30N4O3/c1-4-15-7-6-8-17(13-15)23-18(25)14-22-20(21-5-2)24-11-9-16(10-12-24)19(26)27-3/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyLAFJNBDPQVAWBY-UHFFFAOYSA-N
XLogP2.04
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.04
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'}

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Related Compounds

ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155523
ethyl 1-[N-ethyl-N'-[2-(3-ethynylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155867
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254473
2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111219525
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
methyl 1-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254850
methyl 1-[N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111977381
methyl 1-[N'-[3-(benzylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253571
methyl 1-[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254580
N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111210260
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111526660
2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 110930365

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111252587) is methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(=O)Nc1cccc(CC)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is LAFJNBDPQVAWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-4-15-7-6-8-17(13-15)23-18(25)14-22-20(21-5-2)24-11-9-16(10-12-24)19(26)27-3/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 2.04, 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-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).