N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C16H27N5O — CID 111891665

IUPACN-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCC(CC)CN/C(=N\C)NCCNC(=O)c1cccnc1
InChIInChI=1S/C16H27N5O/c1-4-13(5-2)11-21-16(17-3)20-10-9-19-15(22)14-7-6-8-18-12-14/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,19,22)(H2,17,20,21)
InChIKeyCJESQCZRYZNVQX-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.41
Rot. Bonds8

About N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111891665) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111891665
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC NameN-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCC(CC)CN/C(=N\C)NCCNC(=O)c1cccnc1
InChIInChI=1S/C16H27N5O/c1-4-13(5-2)11-21-16(17-3)20-10-9-19-15(22)14-7-6-8-18-12-14/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,19,22)(H2,17,20,21)
InChIKeyCJESQCZRYZNVQX-UHFFFAOYSA-N
XLogP1.41
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.41
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'}

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Related Compounds

N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673576
1-(2-ethylbutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111891206
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111678113
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111627713
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111649123
N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111948431
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111718983
2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111891253
N-[(2S)-2-ethylhexyl]pyridine-3-carboxamide
CID 2165504

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111891665) is N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCC(CC)CN/C(=N\C)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is CJESQCZRYZNVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-4-13(5-2)11-21-16(17-3)20-10-9-19-15(22)14-7-6-8-18-12-14/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,19,22)(H2,17,20,21).
What are the key properties of N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 305.43 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111891665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).