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

C21H32IN5O3 — CID 111253392

IUPACmethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H31N5O3.HI/c1-22-20(25-12-8-17(9-13-25)19(27)29-2)23-15-16-6-5-7-18(14-16)24-21(28)26-10-3-4-11-26;/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,22,23)(H,24,28);1H
InChIKeyUKOFYNVQCGSGHZ-UHFFFAOYSA-N
MW529.42 g/mol
LogP2.89
Rot. Bonds4

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

methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253392) has the molecular formula C21H32IN5O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253392
Molecular FormulaC21H32IN5O3
Molecular Weight529.42 g/mol
Exact Mass529.15
IUPAC Namemethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H31N5O3.HI/c1-22-20(25-12-8-17(9-13-25)19(27)29-2)23-15-16-6-5-7-18(14-16)24-21(28)26-10-3-4-11-26;/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,22,23)(H,24,28);1H
InChIKeyUKOFYNVQCGSGHZ-UHFFFAOYSA-N
XLogP2.89
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 52.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157145
methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253354
N-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111731026
N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111744145
N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111745325
methyl 1-[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253976
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254611
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
N-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111145359

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253392) is methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is UKOFYNVQCGSGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.HI/c1-22-20(25-12-8-17(9-13-25)19(27)29-2)23-15-16-6-5-7-18(14-16)24-21(28)26-10-3-4-11-26;/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,22,23)(H,24,28);1H.
What are the key properties of methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).