N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

C21H31IN4O2S — CID 111274998

IUPACN-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-4-22-21(24-14-7-13-23-20(26)19-8-6-15-28-19)25(3)16-17-9-11-18(12-10-17)27-5-2;/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyTVJYFPUNUCCTNA-UHFFFAOYSA-N
MW530.48 g/mol
LogP3.98
Rot. Bonds10

About N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111274998) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111274998
Molecular FormulaC21H31IN4O2S
Molecular Weight530.48 g/mol
Exact Mass530.12
IUPAC NameN-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-4-22-21(24-14-7-13-23-20(26)19-8-6-15-28-19)25(3)16-17-9-11-18(12-10-17)27-5-2;/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyTVJYFPUNUCCTNA-UHFFFAOYSA-N
XLogP3.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide with MolForge

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Related Compounds

N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111296588
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109496557
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate
CID 84559948
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111274737
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111275349
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111274998) is N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1cccs1)N(C)Cc1ccc(OCC)cc1.I.
What is the InChIKey of N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is TVJYFPUNUCCTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-4-22-21(24-14-7-13-23-20(26)19-8-6-15-28-19)25(3)16-17-9-11-18(12-10-17)27-5-2;/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3,(H,22,24)(H,23,26);1H.
What are the key properties of N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111274998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).