N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C16H26IN5O2 — CID 111138704

IUPACN-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCNC(=O)c1cccnc1.I
InChIInChI=1S/C16H25N5O2.HI/c1-2-18-16(21-12-14-6-4-10-23-14)20-9-8-19-15(22)13-5-3-7-17-11-13;/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyUFEVWMQQXDLGIH-UHFFFAOYSA-N
MW447.32 g/mol
LogP1.16
Rot. Bonds7

About N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111138704) has the molecular formula C16H26IN5O2 and a molecular weight of 447.32 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID111138704
Molecular FormulaC16H26IN5O2
Molecular Weight447.32 g/mol
Exact Mass447.11
IUPAC NameN-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCNC(=O)c1cccnc1.I
InChIInChI=1S/C16H25N5O2.HI/c1-2-18-16(21-12-14-6-4-10-23-14)20-9-8-19-15(22)13-5-3-7-17-11-13;/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyUFEVWMQQXDLGIH-UHFFFAOYSA-N
XLogP1.16
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111929650
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111131763
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111187375
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111666559
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111524555
N-[2-[[(2S)-oxan-2-yl]methylcarbamoylamino]ethyl]pyridine-3-carboxamide
CID 125145459
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111138704) is N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is CCN/C(=N\CC1CCCO1)NCCNC(=O)c1cccnc1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is UFEVWMQQXDLGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.HI/c1-2-18-16(21-12-14-6-4-10-23-14)20-9-8-19-15(22)13-5-3-7-17-11-13;/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111138704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).