2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C19H31IN4O2S — CID 111528222

IUPAC2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-4-20-19(23-15-7-10-17(11-15)26-3)22-13-18(24)21-12-14-5-8-16(25-2)9-6-14;/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H,21,24)(H2,20,22,23);1H
InChIKeyNXEBKZWSQBHVFT-UHFFFAOYSA-N
MW506.45 g/mol
LogP2.77
Rot. Bonds8

About 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111528222) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111528222
Molecular FormulaC19H31IN4O2S
Molecular Weight506.45 g/mol
Exact Mass506.12
IUPAC Name2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-4-20-19(23-15-7-10-17(11-15)26-3)22-13-18(24)21-12-14-5-8-16(25-2)9-6-14;/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H,21,24)(H2,20,22,23);1H
InChIKeyNXEBKZWSQBHVFT-UHFFFAOYSA-N
XLogP2.77
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 52.77
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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
ethyl 4-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329303
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529006
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529143
N-tert-butyl-2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]acetamide
CID 111528369
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982470
2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111609466
4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111528139

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111528222) is 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NC1CCC(SC)C1.I.
What is the InChIKey of 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is NXEBKZWSQBHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-4-20-19(23-15-7-10-17(11-15)26-3)22-13-18(24)21-12-14-5-8-16(25-2)9-6-14;/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111528222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).