N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C21H33IN4O2S — CID 111530514

IUPACN-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H32N4O2S.HI/c1-3-22-21(25-17-9-10-19(12-17)28-2)23-13-15-5-4-6-18(11-15)27-14-20(26)24-16-7-8-16;/h4-6,11,16-17,19H,3,7-10,12-14H2,1-2H3,(H,24,26)(H2,22,23,25);1H
InChIKeyCRDRRLNMYQGPPP-UHFFFAOYSA-N
MW532.49 g/mol
LogP3.30
Rot. Bonds9

About N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111530514) has the molecular formula C21H33IN4O2S and a molecular weight of 532.49 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111530514
Molecular FormulaC21H33IN4O2S
Molecular Weight532.49 g/mol
Exact Mass532.14
IUPAC NameN-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H32N4O2S.HI/c1-3-22-21(25-17-9-10-19(12-17)28-2)23-13-15-5-4-6-18(11-15)27-14-20(26)24-16-7-8-16;/h4-6,11,16-17,19H,3,7-10,12-14H2,1-2H3,(H,24,26)(H2,22,23,25);1H
InChIKeyCRDRRLNMYQGPPP-UHFFFAOYSA-N
XLogP3.30
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 53.30
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'}

Analyze N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
N-cyclopropyl-2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 110940906
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111998362
N-cyclopropyl-2-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111909545
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111528484
2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111196547
1-cyclopropyl-3-ethyl-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 110988349
2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111357998
N-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111527982

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111530514) is N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NC1CCC(SC)C1.I.
What is the InChIKey of N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is CRDRRLNMYQGPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S.HI/c1-3-22-21(25-17-9-10-19(12-17)28-2)23-13-15-5-4-6-18(11-15)27-14-20(26)24-16-7-8-16;/h4-6,11,16-17,19H,3,7-10,12-14H2,1-2H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 532.49 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111530514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).