ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H36IN5O3 — CID 111329045

IUPACethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC2CCN(c3cccc(OC)c3)C2)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-4-30-22(28)26-12-9-18(10-13-26)25-21(23-2)24-15-17-8-11-27(16-17)19-6-5-7-20(14-19)29-3;/h5-7,14,17-18H,4,8-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyWRDOPKXDBNICHP-UHFFFAOYSA-N
MW545.47 g/mol
LogP2.93
Rot. Bonds6

About ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111329045) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111329045
Molecular FormulaC22H36IN5O3
Molecular Weight545.47 g/mol
Exact Mass545.19
IUPAC Nameethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC2CCN(c3cccc(OC)c3)C2)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-4-30-22(28)26-12-9-18(10-13-26)25-21(23-2)24-15-17-8-11-27(16-17)19-6-5-7-20(14-19)29-3;/h5-7,14,17-18H,4,8-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyWRDOPKXDBNICHP-UHFFFAOYSA-N
XLogP2.93
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 52.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329313
ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329544
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 109459105
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178720
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111262028
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395282
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
2-[[ethylamino-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365930
1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300487

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111329045) is ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCC2CCN(c3cccc(OC)c3)C2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is WRDOPKXDBNICHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-4-30-22(28)26-12-9-18(10-13-26)25-21(23-2)24-15-17-8-11-27(16-17)19-6-5-7-20(14-19)29-3;/h5-7,14,17-18H,4,8-13,15-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111329045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).