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

C21H31IN4O3S — CID 111351075

IUPACN-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(C/N=C(\NCC)NCCc2cccs2)cc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-4-22-20(26)15-28-18-9-8-16(13-19(18)27-3)14-25-21(23-5-2)24-11-10-17-7-6-12-29-17;/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,22,26)(H2,23,24,25);1H
InChIKeyUVNPKAUPWOQYKN-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.19
Rot. Bonds11

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

N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide (PubChem CID 111351075) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
PubChem CID111351075
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC NameN-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(C/N=C(\NCC)NCCc2cccs2)cc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-4-22-20(26)15-28-18-9-8-16(13-19(18)27-3)14-25-21(23-5-2)24-11-10-17-7-6-12-29-17;/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,22,26)(H2,23,24,25);1H
InChIKeyUVNPKAUPWOQYKN-UHFFFAOYSA-N
XLogP3.19
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.19
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(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111897870
N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111897871
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
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methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
CID 111162442
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CID 111900067
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CID 111214280
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
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2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide (CID 111351075) is N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide is CCNC(=O)COc1ccc(C/N=C(\NCC)NCCc2cccs2)cc1OC.I.
What is the InChIKey of N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide?
The InChIKey is UVNPKAUPWOQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-4-22-20(26)15-28-18-9-8-16(13-19(18)27-3)14-25-21(23-5-2)24-11-10-17-7-6-12-29-17;/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide?
N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.19, 11 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-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111351075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).