N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide

C21H28N4O4 — CID 111776098

IUPACN-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H28N4O4/c1-3-22-21(24-10-4-9-23-20(26)19-15(2)8-12-27-19)25-11-7-16-5-6-17-18(13-16)29-14-28-17/h5-6,8,12-13H,3-4,7,9-11,14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyTVOFQLRDIYMAIA-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.23
Rot. Bonds9

About N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 111776098) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID111776098
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H28N4O4/c1-3-22-21(24-10-4-9-23-20(26)19-15(2)8-12-27-19)25-11-7-16-5-6-17-18(13-16)29-14-28-17/h5-6,8,12-13H,3-4,7,9-11,14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyTVOFQLRDIYMAIA-UHFFFAOYSA-N
XLogP2.23
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.23
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-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773750
N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111772693
N-[3-[[ethylamino-(3-methoxypropylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111770954
N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773408
N-[3-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776304
N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111771003
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111379413
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide (CID 111776098) is N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide is CCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is TVOFQLRDIYMAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-22-21(24-10-4-9-23-20(26)19-15(2)8-12-27-19)25-11-7-16-5-6-17-18(13-16)29-14-28-17/h5-6,8,12-13H,3-4,7,9-11,14H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111776098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).