methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C22H33IN4O3 — CID 111253354

IUPACmethyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCCC2)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H32N4O3.HI/c1-23-22(26-12-10-18(11-13-26)21(28)29-2)24-15-16-6-5-9-19(14-16)25-20(27)17-7-3-4-8-17;/h5-6,9,14,17-18H,3-4,7-8,10-13,15H2,1-2H3,(H,23,24)(H,25,27);1H
InChIKeyWUYVQPNTGLARBI-UHFFFAOYSA-N
MW528.44 g/mol
LogP3.39
Rot. Bonds5

About methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253354) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253354
Molecular FormulaC22H33IN4O3
Molecular Weight528.44 g/mol
Exact Mass528.16
IUPAC Namemethyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCCC2)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H32N4O3.HI/c1-23-22(26-12-10-18(11-13-26)21(28)29-2)24-15-16-6-5-9-19(14-16)25-20(27)17-7-3-4-8-17;/h5-6,9,14,17-18H,3-4,7-8,10-13,15H2,1-2H3,(H,23,24)(H,25,27);1H
InChIKeyWUYVQPNTGLARBI-UHFFFAOYSA-N
XLogP3.39
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.39
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

methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253392
ethyl 4-[N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162838
N-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111145359
ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157145
N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111165653
methyl 1-[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253976
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
methyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254611
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111605545
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253354) is methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCc1cccc(NC(=O)C2CCCC2)c1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is WUYVQPNTGLARBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-23-22(26-12-10-18(11-13-26)21(28)29-2)24-15-16-6-5-9-19(14-16)25-20(27)17-7-3-4-8-17;/h5-6,9,14,17-18H,3-4,7-8,10-13,15H2,1-2H3,(H,23,24)(H,25,27);1H.
What are the key properties of methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).