ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H27IN6O2 — CID 111071578

IUPACethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ncc(-c3ccccc3)[nH]2)CC1.I
InChIInChI=1S/C19H26N6O2.HI/c1-2-27-19(26)25-10-8-15(9-11-25)23-18(20)22-13-17-21-12-16(24-17)14-6-4-3-5-7-14;/h3-7,12,15H,2,8-11,13H2,1H3,(H,21,24)(H3,20,22,23);1H
InChIKeyIBQCFLKGVIDJIY-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111071578) has the molecular formula C19H27IN6O2 and a molecular weight of 498.37 g/mol. Its IUPAC name is ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111071578
Molecular FormulaC19H27IN6O2
Molecular Weight498.37 g/mol
Exact Mass498.12
IUPAC Nameethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ncc(-c3ccccc3)[nH]2)CC1.I
InChIInChI=1S/C19H26N6O2.HI/c1-2-27-19(26)25-10-8-15(9-11-25)23-18(20)22-13-17-21-12-16(24-17)14-6-4-3-5-7-14;/h3-7,12,15H,2,8-11,13H2,1H3,(H,21,24)(H3,20,22,23);1H
InChIKeyIBQCFLKGVIDJIY-UHFFFAOYSA-N
XLogP2.72
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
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 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111061064
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111070173
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
ethyl 4-[[N'-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111751902
ethyl 4-[[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111066036
ethyl 4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812908
1-(cyclobutylmethyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111071586
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111061065
ethyl 4-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111082035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111071578) is ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2ncc(-c3ccccc3)[nH]2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is IBQCFLKGVIDJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2.HI/c1-2-27-19(26)25-10-8-15(9-11-25)23-18(20)22-13-17-21-12-16(24-17)14-6-4-3-5-7-14;/h3-7,12,15H,2,8-11,13H2,1H3,(H,21,24)(H3,20,22,23);1H.
What are the key properties of ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111071578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).