methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C19H27Cl2N3O3 — CID 111253503

IUPACmethyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCOc1ccc(Cl)cc1Cl)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H27Cl2N3O3/c1-3-22-19(24-10-7-14(8-11-24)18(25)26-2)23-9-4-12-27-17-6-5-15(20)13-16(17)21/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,22,23)
InChIKeyHGGZVLKCBBLZQD-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.61
Rot. Bonds7

About methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253503) has the molecular formula C19H27Cl2N3O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253503
Molecular FormulaC19H27Cl2N3O3
Molecular Weight416.35 g/mol
Exact Mass415.14
IUPAC Namemethyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCOc1ccc(Cl)cc1Cl)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H27Cl2N3O3/c1-3-22-19(24-10-7-14(8-11-24)18(25)26-2)23-9-4-12-27-17-6-5-15(20)13-16(17)21/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,22,23)
InChIKeyHGGZVLKCBBLZQD-UHFFFAOYSA-N
XLogP3.61
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.61
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'}

Analyze methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962714
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111251962
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253962
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
methyl 1-[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254438

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111253503) is methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCCOc1ccc(Cl)cc1Cl)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is HGGZVLKCBBLZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N3O3/c1-3-22-19(24-10-7-14(8-11-24)18(25)26-2)23-9-4-12-27-17-6-5-15(20)13-16(17)21/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,22,23).
What are the key properties of methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 416.35 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).