2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

C18H30IN5O — CID 111608771

IUPAC2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C18H29N5O.HI/c1-19-18(21-12-5-4-9-15-7-2-3-8-15)22-14-17(24)23-16-10-6-11-20-13-16;/h6,10-11,13,15H,2-5,7-9,12,14H2,1H3,(H,23,24)(H2,19,21,22);1H
InChIKeyNBOLDZHDSHYKFS-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.16
Rot. Bonds8

About 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 111608771) has the molecular formula C18H30IN5O and a molecular weight of 459.38 g/mol. Its IUPAC name is 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID111608771
Molecular FormulaC18H30IN5O
Molecular Weight459.38 g/mol
Exact Mass459.15
IUPAC Name2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C18H29N5O.HI/c1-19-18(21-12-5-4-9-15-7-2-3-8-15)22-14-17(24)23-16-10-6-11-20-13-16;/h6,10-11,13,15H,2-5,7-9,12,14H2,1H3,(H,23,24)(H2,19,21,22);1H
InChIKeyNBOLDZHDSHYKFS-UHFFFAOYSA-N
XLogP3.16
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111579904
1-(4-cyclopentylbutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111608965
2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111311367
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111891253
N-(4-cyclopentylbutyl)-2-pyridin-3-ylacetamide
CID 71993774
2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111173837
2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111214680
2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 110969344
2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 110996258
2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111957367
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111659260

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 111608771) is 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is C/N=C(\NCCCCC1CCCC1)NCC(=O)Nc1cccnc1.I.
What is the InChIKey of 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is NBOLDZHDSHYKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O.HI/c1-19-18(21-12-5-4-9-15-7-2-3-8-15)22-14-17(24)23-16-10-6-11-20-13-16;/h6,10-11,13,15H,2-5,7-9,12,14H2,1H3,(H,23,24)(H2,19,21,22);1H.
What are the key properties of 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 459.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 111608771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).