N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide

C17H22N4O3S — CID 111094399

IUPACN-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCOc1ccc(N/C(N)=N/CCCNC(=O)c2cccs2)cc1OC
InChIInChI=1S/C17H22N4O3S/c1-23-13-7-6-12(11-14(13)24-2)21-17(18)20-9-4-8-19-16(22)15-5-3-10-25-15/h3,5-7,10-11H,4,8-9H2,1-2H3,(H,19,22)(H3,18,20,21)
InChIKeyPBKKTNJOKRLTEM-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.31
Rot. Bonds8

About N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide

N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 111094399) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID111094399
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCOc1ccc(N/C(N)=N/CCCNC(=O)c2cccs2)cc1OC
InChIInChI=1S/C17H22N4O3S/c1-23-13-7-6-12(11-14(13)24-2)21-17(18)20-9-4-8-19-16(22)15-5-3-10-25-15/h3,5-7,10-11H,4,8-9H2,1-2H3,(H,19,22)(H3,18,20,21)
InChIKeyPBKKTNJOKRLTEM-UHFFFAOYSA-N
XLogP2.31
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
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

N-[4-[3-(2-amino-2-oxoethoxy)-4-methoxyanilino]-4-oxobutyl]thiophene-2-carboxamide
CID 55745271
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111213869
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
3-(thiophene-2-carbonylamino)propyl 3-(3,4-dimethoxyphenyl)propanoate
CID 84559141
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497310
N-[2-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062906
3-(thiophene-2-carbonylamino)propyl acetate
CID 84560045
1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine
CID 110032208
N-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]thiophene-2-carboxamide
CID 3156849
N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26695152

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide (CID 111094399) is N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide is COc1ccc(N/C(N)=N/CCCNC(=O)c2cccs2)cc1OC.
What is the InChIKey of N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is PBKKTNJOKRLTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-23-13-7-6-12(11-14(13)24-2)21-17(18)20-9-4-8-19-16(22)15-5-3-10-25-15/h3,5-7,10-11H,4,8-9H2,1-2H3,(H,19,22)(H3,18,20,21).
What are the key properties of N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide?
N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111094399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).