2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide

C20H25ClN4O3 — CID 111419227

IUPAC2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C20H25ClN4O3/c1-3-22-20(23-14-19(27)24-16-7-9-17(26)10-8-16)25(2)11-12-28-18-6-4-5-15(21)13-18/h4-10,13,26H,3,11-12,14H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyMNCVWZQYWQPGHD-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.96
Rot. Bonds8

About 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide

2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide (PubChem CID 111419227) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
PubChem CID111419227
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C20H25ClN4O3/c1-3-22-20(23-14-19(27)24-16-7-9-17(26)10-8-16)25(2)11-12-28-18-6-4-5-15(21)13-18/h4-10,13,26H,3,11-12,14H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyMNCVWZQYWQPGHD-UHFFFAOYSA-N
XLogP2.96
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111419205
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
CID 111419208
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111308486
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111363288
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
N-[3-[[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111273983
1-[2-(3-chlorophenoxy)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109393027
2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111289754

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide (CID 111419227) is 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)N(C)CCOc1cccc(Cl)c1.
What is the InChIKey of 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is MNCVWZQYWQPGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-3-22-20(23-14-19(27)24-16-7-9-17(26)10-8-16)25(2)11-12-28-18-6-4-5-15(21)13-18/h4-10,13,26H,3,11-12,14H2,1-2H3,(H,22,23)(H,24,27).
What are the key properties of 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 404.90 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 111419227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).