methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H32IN5O2 — CID 111252134

IUPACmethyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H31N5O2.HI/c1-3-20-19(24-14-9-16(10-15-24)18(25)26-2)23-13-7-6-12-22-17-8-4-5-11-21-17;/h4-5,8,11,16H,3,6-7,9-10,12-15H2,1-2H3,(H,20,23)(H,21,22);1H
InChIKeySVYZPATVMWJBQD-UHFFFAOYSA-N
MW489.40 g/mol
LogP2.74
Rot. Bonds8

About methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252134) has the molecular formula C19H32IN5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252134
Molecular FormulaC19H32IN5O2
Molecular Weight489.40 g/mol
Exact Mass489.16
IUPAC Namemethyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H31N5O2.HI/c1-3-20-19(24-14-9-16(10-15-24)18(25)26-2)23-13-7-6-12-22-17-8-4-5-11-21-17;/h4-5,8,11,16H,3,6-7,9-10,12-15H2,1-2H3,(H,20,23)(H,21,22);1H
InChIKeySVYZPATVMWJBQD-UHFFFAOYSA-N
XLogP2.74
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111219166
N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738921
N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947287
methyl 1-[N-ethyl-N'-(2-pyrazol-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255305
methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254576
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254658
methyl 1-[N'-[2-(2-ethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254846

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252134) is methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCCNc1ccccn1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is SVYZPATVMWJBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.HI/c1-3-20-19(24-14-9-16(10-15-24)18(25)26-2)23-13-7-6-12-22-17-8-4-5-11-21-17;/h4-5,8,11,16H,3,6-7,9-10,12-15H2,1-2H3,(H,20,23)(H,21,22);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).