N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide

C22H31IN4O3 — CID 111410426

IUPACN-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(NC(C)=O)cc1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(25-15-16-29-21-11-9-20(28-3)10-12-21)24-14-13-18-5-7-19(8-6-18)26-17(2)27;/h5-12H,4,13-16H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyNLWZHEGCTRNRSF-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.45
Rot. Bonds10

About N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111410426) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111410426
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(NC(C)=O)cc1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(25-15-16-29-21-11-9-20(28-3)10-12-21)24-14-13-18-5-7-19(8-6-18)26-17(2)27;/h5-12H,4,13-16H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyNLWZHEGCTRNRSF-UHFFFAOYSA-N
XLogP3.45
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
N-[3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111169428
N-[4-[2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111214640
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
tert-butyl N-[2-[[N'-[2-(4-acetamidophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885151
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111410584
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249
N-[4-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111127381
N-[4-[2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111649352
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111410426) is N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CCc1ccc(NC(C)=O)cc1)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is NLWZHEGCTRNRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-4-23-22(25-15-16-29-21-11-9-20(28-3)10-12-21)24-14-13-18-5-7-19(8-6-18)26-17(2)27;/h5-12H,4,13-16H2,1-3H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111410426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).