2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide

C14H23ClN4O3S — CID 111702250

IUPAC2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCOC)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C14H23ClN4O3S/c1-3-16-14(19-9-13(21)17-6-7-22-2)18-8-10(20)11-4-5-12(15)23-11/h4-5,10,20H,3,6-9H2,1-2H3,(H,17,21)(H2,16,18,19)
InChIKeyPHXAFFQURWNHDE-UHFFFAOYSA-N
MW362.88 g/mol
LogP0.75
Rot. Bonds9

About 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide

2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111702250) has the molecular formula C14H23ClN4O3S and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111702250
Molecular FormulaC14H23ClN4O3S
Molecular Weight362.88 g/mol
Exact Mass362.12
IUPAC Name2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCOC)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C14H23ClN4O3S/c1-3-16-14(19-9-13(21)17-6-7-22-2)18-8-10(20)11-4-5-12(15)23-11/h4-5,10,20H,3,6-9H2,1-2H3,(H,17,21)(H2,16,18,19)
InChIKeyPHXAFFQURWNHDE-UHFFFAOYSA-N
XLogP0.75
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404
2-[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109493774
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111701743
2-[[ethylamino-(2-methylpropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111180944
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111702298
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111702011
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701895
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363268
2-[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111683132
N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111702148

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide (CID 111702250) is 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide is CCN/C(=N\CC(=O)NCCOC)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is PHXAFFQURWNHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O3S/c1-3-16-14(19-9-13(21)17-6-7-22-2)18-8-10(20)11-4-5-12(15)23-11/h4-5,10,20H,3,6-9H2,1-2H3,(H,17,21)(H2,16,18,19).
What are the key properties of 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide?
2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 362.88 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111702250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).