methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate

C20H31N3O3 — CID 111252521

IUPACmethyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCOc1ccc(C(C)C)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H31N3O3/c1-15(2)16-5-7-18(8-6-16)26-14-11-22-20(21-3)23-12-9-17(10-13-23)19(24)25-4/h5-8,15,17H,9-14H2,1-4H3,(H,21,22)
InChIKeyOUOFOLWJKKECRR-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.65
Rot. Bonds6

About methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252521) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252521
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namemethyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCOc1ccc(C(C)C)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H31N3O3/c1-15(2)16-5-7-18(8-6-16)26-14-11-22-20(21-3)23-12-9-17(10-13-23)19(24)25-4/h5-8,15,17H,9-14H2,1-4H3,(H,21,22)
InChIKeyOUOFOLWJKKECRR-UHFFFAOYSA-N
XLogP2.65
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.65
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'}

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Related Compounds

methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
4-ethoxy-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111958874
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251983
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884
ethyl 1-[N-[2-(4-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157931
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide
CID 111167995
methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254519
methyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
methyl 1-[N-[3-(2,6-dimethylphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252365
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111252521) is methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCOc1ccc(C(C)C)cc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is OUOFOLWJKKECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15(2)16-5-7-18(8-6-16)26-14-11-22-20(21-3)23-12-9-17(10-13-23)19(24)25-4/h5-8,15,17H,9-14H2,1-4H3,(H,21,22).
What are the key properties of methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).