N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C20H29IN4O2S — CID 111704864

IUPACN-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-5-21-20(22-11-14(2)17-8-9-27-13-17)23-12-16-6-7-19(26-4)18(10-16)24-15(3)25;/h6-10,13-14H,5,11-12H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyPDXCBUUVJYTMIQ-UHFFFAOYSA-N
MW516.45 g/mol
LogP4.19
Rot. Bonds8

About N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111704864) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111704864
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC NameN-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-5-21-20(22-11-14(2)17-8-9-27-13-17)23-12-16-6-7-19(26-4)18(10-16)24-15(3)25;/h6-10,13-14H,5,11-12H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyPDXCBUUVJYTMIQ-UHFFFAOYSA-N
XLogP4.19
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704892
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111636780
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111401858
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111990217
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704639
N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111899734
N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
CID 111704074
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 109420161

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111704864) is N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(C)c1ccsc1.I.
What is the InChIKey of N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is PDXCBUUVJYTMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-5-21-20(22-11-14(2)17-8-9-27-13-17)23-12-16-6-7-19(26-4)18(10-16)24-15(3)25;/h6-10,13-14H,5,11-12H2,1-4H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111704864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).