ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H30IN5O3 — CID 111083556

IUPACethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCCn2ccccc2=O)CC1.I
InChIInChI=1S/C18H29N5O3.HI/c1-2-26-18(25)23-13-8-15(9-14-23)21-17(19)20-10-4-6-12-22-11-5-3-7-16(22)24;/h3,5,7,11,15H,2,4,6,8-10,12-14H2,1H3,(H3,19,20,21);1H
InChIKeyXYSUMIKVOHCRKS-UHFFFAOYSA-N
MW491.37 g/mol
LogP1.77
Rot. Bonds7

About ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111083556) has the molecular formula C18H30IN5O3 and a molecular weight of 491.37 g/mol. Its IUPAC name is ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111083556
Molecular FormulaC18H30IN5O3
Molecular Weight491.37 g/mol
Exact Mass491.14
IUPAC Nameethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCCn2ccccc2=O)CC1.I
InChIInChI=1S/C18H29N5O3.HI/c1-2-26-18(25)23-13-8-15(9-14-23)21-17(19)20-10-4-6-12-22-11-5-3-7-16(22)24;/h3,5,7,11,15H,2,4,6,8-10,12-14H2,1H3,(H3,19,20,21);1H
InChIKeyXYSUMIKVOHCRKS-UHFFFAOYSA-N
XLogP1.77
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111083556) is ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCCCn2ccccc2=O)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is XYSUMIKVOHCRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3.HI/c1-2-26-18(25)23-13-8-15(9-14-23)21-17(19)20-10-4-6-12-22-11-5-3-7-16(22)24;/h3,5,7,11,15H,2,4,6,8-10,12-14H2,1H3,(H3,19,20,21);1H.
What are the key properties of ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111083556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).