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

C21H30N4O3S — CID 111213869

IUPACN-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30N4O3S/c1-4-22-21(24-12-6-11-23-20(26)19-7-5-14-29-19)25-13-10-16-8-9-17(27-2)18(15-16)28-3/h5,7-9,14-15H,4,6,10-13H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyBNSIWUQLELFVDJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.68
Rot. Bonds11

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

N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 111213869) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID111213869
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30N4O3S/c1-4-22-21(24-12-6-11-23-20(26)19-7-5-14-29-19)25-13-10-16-8-9-17(27-2)18(15-16)28-3/h5,7-9,14-15H,4,6,10-13H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyBNSIWUQLELFVDJ-UHFFFAOYSA-N
XLogP2.68
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.68
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 123864348
N-[3-[[ethylamino-(pentylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111130027
3-(thiophene-2-carbonylamino)propyl 3-(3,4-dimethoxyphenyl)propanoate
CID 84559141
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111214200
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 109471821
N-[3-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111927090
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091
N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111094399
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405972
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9404427

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide (CID 111213869) is N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CCCNC(=O)c1cccs1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is BNSIWUQLELFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-22-21(24-12-6-11-23-20(26)19-7-5-14-29-19)25-13-10-16-8-9-17(27-2)18(15-16)28-3/h5,7-9,14-15H,4,6,10-13H2,1-3H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111213869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).