ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C15H27IN6O2 — CID 111090102

IUPACethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2c(C)n[nH]c2C)CC1.I
InChIInChI=1S/C15H26N6O2.HI/c1-4-23-15(22)21-7-5-12(6-8-21)18-14(16)17-9-13-10(2)19-20-11(13)3;/h12H,4-9H2,1-3H3,(H,19,20)(H3,16,17,18);1H
InChIKeyJYVFJAWBTADUEY-UHFFFAOYSA-N
MW450.33 g/mol
LogP1.67
Rot. Bonds4

About ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111090102) has the molecular formula C15H27IN6O2 and a molecular weight of 450.33 g/mol. Its IUPAC name is ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111090102
Molecular FormulaC15H27IN6O2
Molecular Weight450.33 g/mol
Exact Mass450.12
IUPAC Nameethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2c(C)n[nH]c2C)CC1.I
InChIInChI=1S/C15H26N6O2.HI/c1-4-23-15(22)21-7-5-12(6-8-21)18-14(16)17-9-13-10(2)19-20-11(13)3;/h12H,4-9H2,1-3H3,(H,19,20)(H3,16,17,18);1H
InChIKeyJYVFJAWBTADUEY-UHFFFAOYSA-N
XLogP1.67
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 51.67
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-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 110695247
ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
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ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
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ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
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ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111090102) is ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2c(C)n[nH]c2C)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is JYVFJAWBTADUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2.HI/c1-4-23-15(22)21-7-5-12(6-8-21)18-14(16)17-9-13-10(2)19-20-11(13)3;/h12H,4-9H2,1-3H3,(H,19,20)(H3,16,17,18);1H.
What are the key properties of ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111090102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).