6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride

C38H45ClN10O2 — CID 172982856

IUPAC6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride
SMILESC/C(=N\OCCCc1cccc(-c2nccc(C)n2)n1)c1cccc(C)n1.Cl.[H]/N=C(\N)c1cccc(CCCO/N=C(\C)c2cccc(C)n2)n1
InChIInChI=1S/C21H23N5O.C17H21N5O.ClH/c1-15-7-4-10-19(23-15)17(3)26-27-14-6-9-18-8-5-11-20(25-18)21-22-13-12-16(2)24-21;1-12-6-3-9-15(20-12)13(2)22-23-11-5-8-14-7-4-10-16(21-14)17(18)19;/h4-5,7-8,10-13H,6,9,14H2,1-3H3;3-4,6-7,9-10H,5,8,11H2,1-2H3,(H3,18,19);1H/b26-17+;22-13+;
InChIKeyVYVWIAPLQYMGMV-BQKLQPBJSA-N
MW709.30 g/mol
LogP6.79
Rot. Bonds14

About 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride

6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride (PubChem CID 172982856) has the molecular formula C38H45ClN10O2 and a molecular weight of 709.30 g/mol. Its IUPAC name is 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride.

Molecular Properties

Compound Name6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride
PubChem CID172982856
Molecular FormulaC38H45ClN10O2
Molecular Weight709.30 g/mol
Exact Mass708.34
IUPAC Name6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride
SMILESC/C(=N\OCCCc1cccc(-c2nccc(C)n2)n1)c1cccc(C)n1.Cl.[H]/N=C(\N)c1cccc(CCCO/N=C(\C)c2cccc(C)n2)n1
InChIInChI=1S/C21H23N5O.C17H21N5O.ClH/c1-15-7-4-10-19(23-15)17(3)26-27-14-6-9-18-8-5-11-20(25-18)21-22-13-12-16(2)24-21;1-12-6-3-9-15(20-12)13(2)22-23-11-5-8-14-7-4-10-16(21-14)17(18)19;/h4-5,7-8,10-13H,6,9,14H2,1-3H3;3-4,6-7,9-10H,5,8,11H2,1-2H3,(H3,18,19);1H/b26-17+;22-13+;
InChIKeyVYVWIAPLQYMGMV-BQKLQPBJSA-N
XLogP6.79
TPSA170.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.30
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride with MolForge

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Related Compounds

6-[3-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]propyl]pyridine-2-carboximidamide
CID 89419452
N-[3-[6-(N-methoxy-C-methylcarbonimidoyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123636438
6-[3-[1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridin-2-amine
CID 123349027
(E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765432
N-[3-[6-(6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123395455
2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde
CID 87170194
N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine
CID 123461657
6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carbaldehyde
CID 87170147
N-[3-[4-methoxy-6-(N-methoxy-C-methylcarbonimidoyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123248011
2-(6-butyl-2-pyridinyl)-4-methylpyrimidine
CID 14253092
N-[3-[6-(4-chloro-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123623329
(E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765411

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride?
The IUPAC name of 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride (CID 172982856) is 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride.
What is the SMILES notation for 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride?
The canonical SMILES for 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride is C/C(=N\OCCCc1cccc(-c2nccc(C)n2)n1)c1cccc(C)n1.Cl.[H]/N=C(\N)c1cccc(CCCO/N=C(\C)c2cccc(C)n2)n1.
What is the InChIKey of 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride?
The InChIKey is VYVWIAPLQYMGMV-BQKLQPBJSA-N. The full InChI is InChI=1S/C21H23N5O.C17H21N5O.ClH/c1-15-7-4-10-19(23-15)17(3)26-27-14-6-9-18-8-5-11-20(25-18)21-22-13-12-16(2)24-21;1-12-6-3-9-15(20-12)13(2)22-23-11-5-8-14-7-4-10-16(21-14)17(18)19;/h4-5,7-8,10-13H,6,9,14H2,1-3H3;3-4,6-7,9-10H,5,8,11H2,1-2H3,(H3,18,19);1H/b26-17+;22-13+;.
What are the key properties of 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride?
6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride has a molecular weight of 709.30 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carboximidamide;(E)-1-(6-methyl-2-pyridinyl)-N-[3-[6-(4-methylpyrimidin-2-yl)-2-pyridinyl]propoxy]ethanimine;hydrochloride is sourced from PubChem (CID 172982856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).