3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

C22H35IN4O2S — CID 111528996

IUPAC3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C22H34N4O2S.HI/c1-3-23-22(26-18-9-10-20(13-18)29-2)25-14-16-6-4-7-17(12-16)21(27)24-15-19-8-5-11-28-19;/h4,6-7,12,18-20H,3,5,8-11,13-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyPIIHOMGYZYSJHZ-UHFFFAOYSA-N
MW546.52 g/mol
LogP3.55
Rot. Bonds8

About 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111528996) has the molecular formula C22H35IN4O2S and a molecular weight of 546.52 g/mol. Its IUPAC name is 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
PubChem CID111528996
Molecular FormulaC22H35IN4O2S
Molecular Weight546.52 g/mol
Exact Mass546.15
IUPAC Name3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C22H34N4O2S.HI/c1-3-23-22(26-18-9-10-20(13-18)29-2)25-14-16-6-4-7-17(12-16)21(27)24-15-19-8-5-11-28-19;/h4,6-7,12,18-20H,3,5,8-11,13-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyPIIHOMGYZYSJHZ-UHFFFAOYSA-N
XLogP3.55
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 53.55
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

N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111255982
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111528484
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111628705
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111628706
3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111877280
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138299
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
N-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111527982

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (CID 111528996) is 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NC1CCC(SC)C1.I.
What is the InChIKey of 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The InChIKey is PIIHOMGYZYSJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S.HI/c1-3-23-22(26-18-9-10-20(13-18)29-2)25-14-16-6-4-7-17(12-16)21(27)24-15-19-8-5-11-28-19;/h4,6-7,12,18-20H,3,5,8-11,13-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 546.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111528996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).