ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C13H23IN6O2 — CID 111070173

IUPACethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccn[nH]2)CC1.I
InChIInChI=1S/C13H22N6O2.HI/c1-2-21-13(20)19-7-4-10(5-8-19)17-12(14)15-9-11-3-6-16-18-11;/h3,6,10H,2,4-5,7-9H2,1H3,(H,16,18)(H3,14,15,17);1H
InChIKeyTWIPBVRBSCGEGQ-UHFFFAOYSA-N
MW422.27 g/mol
LogP1.05
Rot. Bonds4

About ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111070173) has the molecular formula C13H23IN6O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111070173
Molecular FormulaC13H23IN6O2
Molecular Weight422.27 g/mol
Exact Mass422.09
IUPAC Nameethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccn[nH]2)CC1.I
InChIInChI=1S/C13H22N6O2.HI/c1-2-21-13(20)19-7-4-10(5-8-19)17-12(14)15-9-11-3-6-16-18-11;/h3,6,10H,2,4-5,7-9H2,1H3,(H,16,18)(H3,14,15,17);1H
InChIKeyTWIPBVRBSCGEGQ-UHFFFAOYSA-N
XLogP1.05
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 51.05
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'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090102
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
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'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111046035
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111751902
ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111087819

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111070173) is ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccn[nH]2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is TWIPBVRBSCGEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2.HI/c1-2-21-13(20)19-7-4-10(5-8-19)17-12(14)15-9-11-3-6-16-18-11;/h3,6,10H,2,4-5,7-9H2,1H3,(H,16,18)(H3,14,15,17);1H.
What are the key properties of ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 422.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111070173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).