N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide

C21H31IN4O3S — CID 111897870

IUPACN-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(C/N=C(\NCC)NCc2ccc(C)s2)cc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-5-22-20(26)14-28-18-10-8-16(11-19(18)27-4)12-24-21(23-6-2)25-13-17-9-7-15(3)29-17;/h7-11H,5-6,12-14H2,1-4H3,(H,22,26)(H2,23,24,25);1H
InChIKeyMFXIWVXDKGAKBA-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.45
Rot. Bonds10

About N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide

N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide (PubChem CID 111897870) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
PubChem CID111897870
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC NameN-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(C/N=C(\NCC)NCc2ccc(C)s2)cc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-5-22-20(26)14-28-18-10-8-16(11-19(18)27-4)12-24-21(23-6-2)25-13-17-9-7-15(3)29-17;/h7-11H,5-6,12-14H2,1-4H3,(H,22,26)(H2,23,24,25);1H
InChIKeyMFXIWVXDKGAKBA-UHFFFAOYSA-N
XLogP3.45
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.45
H-Bond Donors ≤ 53
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

N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111897871
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862
N-ethyl-2-[4-[[[ethylamino(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897524
N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111351075
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898154
2-[(3,4-dimethoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111046046
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111245284
ethyl 4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111899008
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048109

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide (CID 111897870) is N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide is CCNC(=O)COc1ccc(C/N=C(\NCC)NCc2ccc(C)s2)cc1OC.I.
What is the InChIKey of N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide?
The InChIKey is MFXIWVXDKGAKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-5-22-20(26)14-28-18-10-8-16(11-19(18)27-4)12-24-21(23-6-2)25-13-17-9-7-15(3)29-17;/h7-11H,5-6,12-14H2,1-4H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide?
N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111897870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).