methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate

C21H31N3O3 — CID 111253811

IUPACmethyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC1CCCOC1c1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H31N3O3/c1-22-21(24-12-10-17(11-13-24)20(25)26-2)23-15-18-9-6-14-27-19(18)16-7-4-3-5-8-16/h3-5,7-8,17-19H,6,9-15H2,1-2H3,(H,22,23)
InChIKeyVLBQFUZTDBPINV-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.61
Rot. Bonds4

About methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253811) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111253811
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Namemethyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC1CCCOC1c1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H31N3O3/c1-22-21(24-12-10-17(11-13-24)20(25)26-2)23-15-18-9-6-14-27-19(18)16-7-4-3-5-8-16/h3-5,7-8,17-19H,6,9-15H2,1-2H3,(H,22,23)
InChIKeyVLBQFUZTDBPINV-UHFFFAOYSA-N
XLogP2.61
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.61
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'}

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Related Compounds

4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
CID 111166065
N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726608
methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131170
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252924
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255104
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111253811) is methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCC1CCCOC1c1ccccc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is VLBQFUZTDBPINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-22-21(24-12-10-17(11-13-24)20(25)26-2)23-15-18-9-6-14-27-19(18)16-7-4-3-5-8-16/h3-5,7-8,17-19H,6,9-15H2,1-2H3,(H,22,23).
What are the key properties of methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.61, 4 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-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).