3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C17H21ClIN5O2 — CID 111074256

IUPAC3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC(=O)Nc2cccc(C)n2)cc1Cl.I
InChIInChI=1S/C17H20ClN5O2.HI/c1-11-4-3-5-15(21-11)23-16(24)8-9-20-17(19)22-12-6-7-14(25-2)13(18)10-12;/h3-7,10H,8-9H2,1-2H3,(H3,19,20,22)(H,21,23,24);1H
InChIKeyNTPAGFDGTTUFBF-UHFFFAOYSA-N
MW489.75 g/mol
LogP3.43
Rot. Bonds6

About 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111074256) has the molecular formula C17H21ClIN5O2 and a molecular weight of 489.75 g/mol. Its IUPAC name is 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111074256
Molecular FormulaC17H21ClIN5O2
Molecular Weight489.75 g/mol
Exact Mass489.04
IUPAC Name3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC(=O)Nc2cccc(C)n2)cc1Cl.I
InChIInChI=1S/C17H20ClN5O2.HI/c1-11-4-3-5-15(21-11)23-16(24)8-9-20-17(19)22-12-6-7-14(25-2)13(18)10-12;/h3-7,10H,8-9H2,1-2H3,(H3,19,20,22)(H,21,23,24);1H
InChIKeyNTPAGFDGTTUFBF-UHFFFAOYSA-N
XLogP3.43
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.75
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
3-[[amino-(2,6-diethylanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074213
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074267
1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079572
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095118

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111074256) is 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is COc1ccc(N/C(N)=N/CCC(=O)Nc2cccc(C)n2)cc1Cl.I.
What is the InChIKey of 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is NTPAGFDGTTUFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2.HI/c1-11-4-3-5-15(21-11)23-16(24)8-9-20-17(19)22-12-6-7-14(25-2)13(18)10-12;/h3-7,10H,8-9H2,1-2H3,(H3,19,20,22)(H,21,23,24);1H.
What are the key properties of 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 489.75 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111074256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).