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

C21H31IN4O3S — CID 111296588

IUPACN-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-5-22-21(24-12-7-11-23-20(26)19-8-6-13-29-19)25(2)15-16-9-10-17(27-3)14-18(16)28-4;/h6,8-10,13-14H,5,7,11-12,15H2,1-4H3,(H,22,24)(H,23,26);1H
InChIKeyCOZCELWFKLJWIG-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.60
Rot. Bonds10

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

N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111296588) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111296588
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC NameN-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-5-22-21(24-12-7-11-23-20(26)19-8-6-13-29-19)25(2)15-16-9-10-17(27-3)14-18(16)28-4;/h6,8-10,13-14H,5,7,11-12,15H2,1-4H3,(H,22,24)(H,23,26);1H
InChIKeyCOZCELWFKLJWIG-UHFFFAOYSA-N
XLogP3.60
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111274998
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111296436
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
N-[2-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111297400
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109496557
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111297449
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111297491
N-[(2S)-1-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2458151
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111296500

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111296588) is N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1cccs1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is COZCELWFKLJWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-5-22-21(24-12-7-11-23-20(26)19-8-6-13-29-19)25(2)15-16-9-10-17(27-3)14-18(16)28-4;/h6,8-10,13-14H,5,7,11-12,15H2,1-4H3,(H,22,24)(H,23,26);1H.
What are the key properties of N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111296588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).