methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate

C22H30N4O3 — CID 111162267

IUPACmethyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(C(=O)OC)cc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H30N4O3/c1-23-22(24-15-17-8-10-18(11-9-17)21(27)28-2)25-16-19(20-7-6-14-29-20)26-12-4-3-5-13-26/h6-11,14,19H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyWEADXMHQCCNNNJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.96
Rot. Bonds7

About methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate

methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate (PubChem CID 111162267) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
PubChem CID111162267
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Namemethyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(C(=O)OC)cc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H30N4O3/c1-23-22(24-15-17-8-10-18(11-9-17)21(27)28-2)25-16-19(20-7-6-14-29-20)26-12-4-3-5-13-26/h6-11,14,19H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyWEADXMHQCCNNNJ-UHFFFAOYSA-N
XLogP2.96
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate with MolForge

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Related Compounds

4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111006811
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111304151
N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111007544
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111304294
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304639
N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111304681
1-[4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111008357
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008756
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111007411
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111304422
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111303852

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate (CID 111162267) is methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate is C/N=C(/NCc1ccc(C(=O)OC)cc1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The InChIKey is WEADXMHQCCNNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-22(24-15-17-8-10-18(11-9-17)21(27)28-2)25-16-19(20-7-6-14-29-20)26-12-4-3-5-13-26/h6-11,14,19H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate?
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate has a molecular weight of 398.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111162267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).