N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

C20H29IN4O2S — CID 111654361

IUPACN-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)(O)c2ccsc2)c1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-4-21-18(25)16-8-6-7-15(11-16)12-23-19(22-5-2)24-14-20(3,26)17-9-10-27-13-17;/h6-11,13,26H,4-5,12,14H2,1-3H3,(H,21,25)(H2,22,23,24);1H
InChIKeyMDBUGSNYGNEXLZ-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.08
Rot. Bonds8

About N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111654361) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111654361
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC NameN-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)(O)c2ccsc2)c1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-4-21-18(25)16-8-6-7-15(11-16)12-23-19(22-5-2)24-14-20(3,26)17-9-10-27-13-17;/h6-11,13,26H,4-5,12,14H2,1-3H3,(H,21,25)(H2,22,23,24);1H
InChIKeyMDBUGSNYGNEXLZ-UHFFFAOYSA-N
XLogP3.08
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.08
H-Bond Donors ≤ 54
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

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111653768
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653825
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654802
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111654730
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111654414
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111654450
2-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111988333
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(methoxymethyl)benzamide
CID 111452131
N-ethyl-3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111610585
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]benzamide
CID 109418216
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111654361) is N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)(O)c2ccsc2)c1.I.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is MDBUGSNYGNEXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-4-21-18(25)16-8-6-7-15(11-16)12-23-19(22-5-2)24-14-20(3,26)17-9-10-27-13-17;/h6-11,13,26H,4-5,12,14H2,1-3H3,(H,21,25)(H2,22,23,24);1H.
What are the key properties of N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111654361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).