ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate

C22H33N5O3 — CID 111157145

IUPACethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2cccc(NC(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C22H33N5O3/c1-3-30-20(28)18-9-13-26(14-10-18)21(23-2)24-16-17-7-6-8-19(15-17)25-22(29)27-11-4-5-12-27/h6-8,15,18H,3-5,9-14,16H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyHVKUWESBEZZXLB-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.66
Rot. Bonds5

About ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157145) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111157145
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nameethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2cccc(NC(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C22H33N5O3/c1-3-30-20(28)18-9-13-26(14-10-18)21(23-2)24-16-17-7-6-8-19(15-17)25-22(29)27-11-4-5-12-27/h6-8,15,18H,3-5,9-14,16H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyHVKUWESBEZZXLB-UHFFFAOYSA-N
XLogP2.66
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.66
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

methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253392
ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156585
N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111744145
ethyl 1-[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155382
methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253354
ethyl 1-[(3-acetamidophenyl)carbamoyl]piperidine-4-carboxylate
CID 108884066
ethyl 1-[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155540
ethyl 4-[N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162838
ethyl 1-[N'-methyl-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993322
ethyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155721
ethyl 1-[(3-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108895693
N-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111731026

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111157145) is ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCc2cccc(NC(=O)N3CCCC3)c2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is HVKUWESBEZZXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-3-30-20(28)18-9-13-26(14-10-18)21(23-2)24-16-17-7-6-8-19(15-17)25-22(29)27-11-4-5-12-27/h6-8,15,18H,3-5,9-14,16H2,1-2H3,(H,23,24)(H,25,29).
What are the key properties of ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).