2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide

C19H24F2IN5O3 — CID 109495376

IUPAC2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccnc1)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C19H23F2N5O3.HI/c1-2-23-19(25-12-17(28)26-14-4-3-9-22-10-14)24-11-16(27)13-5-7-15(8-6-13)29-18(20)21;/h3-10,16,18,27H,2,11-12H2,1H3,(H,26,28)(H2,23,24,25);1H
InChIKeyMQJOUQAIYGKJPH-UHFFFAOYSA-N
MW535.33 g/mol
LogP2.53
Rot. Bonds9

About 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide

2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 109495376) has the molecular formula C19H24F2IN5O3 and a molecular weight of 535.33 g/mol. Its IUPAC name is 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID109495376
Molecular FormulaC19H24F2IN5O3
Molecular Weight535.33 g/mol
Exact Mass535.09
IUPAC Name2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccnc1)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C19H23F2N5O3.HI/c1-2-23-19(25-12-17(28)26-14-4-3-9-22-10-14)24-11-16(27)13-5-7-15(8-6-13)29-18(20)21;/h3-10,16,18,27H,2,11-12H2,1H3,(H,26,28)(H2,23,24,25);1H
InChIKeyMQJOUQAIYGKJPH-UHFFFAOYSA-N
XLogP2.53
TPSA107.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.33
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 109495672
N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 109495031
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111127008
tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
CID 109495315
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-pyridin-3-ylacetamide
CID 111424709
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109494948
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109494840
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111276475
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 110981371

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 109495376) is 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccnc1)NCC(O)c1ccc(OC(F)F)cc1.I.
What is the InChIKey of 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is MQJOUQAIYGKJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O3.HI/c1-2-23-19(25-12-17(28)26-14-4-3-9-22-10-14)24-11-16(27)13-5-7-15(8-6-13)29-18(20)21;/h3-10,16,18,27H,2,11-12H2,1H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 535.33 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 109495376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).