2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H31ClIN5O — CID 110036418

IUPAC2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccc(Cl)nc1)NCC1CCCCC1.I
InChIInChI=1S/C19H30ClN5O.HI/c1-25(2)18(26)14-24-19(23-13-15-6-4-3-5-7-15)21-11-10-16-8-9-17(20)22-12-16;/h8-9,12,15H,3-7,10-11,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyDUMDXLNHMHKTEV-UHFFFAOYSA-N
MW507.85 g/mol
LogP3.10
Rot. Bonds7

About 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036418) has the molecular formula C19H31ClIN5O and a molecular weight of 507.85 g/mol. Its IUPAC name is 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110036418
Molecular FormulaC19H31ClIN5O
Molecular Weight507.85 g/mol
Exact Mass507.13
IUPAC Name2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccc(Cl)nc1)NCC1CCCCC1.I
InChIInChI=1S/C19H30ClN5O.HI/c1-25(2)18(26)14-24-19(23-13-15-6-4-3-5-7-15)21-11-10-16-8-9-17(20)22-12-16;/h8-9,12,15H,3-7,10-11,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyDUMDXLNHMHKTEV-UHFFFAOYSA-N
XLogP3.10
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036416
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033496
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035462
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033973
2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111861499
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035066
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
2-[[(cyclohexylmethylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767470
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide
CID 110045390
2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751590

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036418) is 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCc1ccc(Cl)nc1)NCC1CCCCC1.I.
What is the InChIKey of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DUMDXLNHMHKTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O.HI/c1-25(2)18(26)14-24-19(23-13-15-6-4-3-5-7-15)21-11-10-16-8-9-17(20)22-12-16;/h8-9,12,15H,3-7,10-11,13-14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 507.85 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).