2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C21H28ClIN4O2 — CID 111197017

IUPAC2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-3-23-21(24-13-12-16-4-8-18(22)9-5-16)26-15-20(27)25-14-17-6-10-19(28-2)11-7-17;/h4-11H,3,12-15H2,1-2H3,(H,25,27)(H2,23,24,26);1H
InChIKeyXDWMIUWUQSCGAO-UHFFFAOYSA-N
MW530.84 g/mol
LogP3.38
Rot. Bonds9

About 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111197017) has the molecular formula C21H28ClIN4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111197017
Molecular FormulaC21H28ClIN4O2
Molecular Weight530.84 g/mol
Exact Mass530.09
IUPAC Name2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-3-23-21(24-13-12-16-4-8-18(22)9-5-16)26-15-20(27)25-14-17-6-10-19(28-2)11-7-17;/h4-11H,3,12-15H2,1-2H3,(H,25,27)(H2,23,24,26);1H
InChIKeyXDWMIUWUQSCGAO-UHFFFAOYSA-N
XLogP3.38
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111214620
2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111588580
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111362865
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111894492
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397
2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111170686
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111240220
2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111418673
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111410584
tert-butyl N-[3-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885995

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111197017) is 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is XDWMIUWUQSCGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.HI/c1-3-23-21(24-13-12-16-4-8-18(22)9-5-16)26-15-20(27)25-14-17-6-10-19(28-2)11-7-17;/h4-11H,3,12-15H2,1-2H3,(H,25,27)(H2,23,24,26);1H.
What are the key properties of 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 530.84 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111197017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).