3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide

C22H33IN4O3 — CID 111400036

IUPAC3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCCCOCc2ccco2)c1.I
InChIInChI=1S/C22H32N4O3.HI/c1-3-11-24-21(27)19-9-5-8-18(15-19)16-26-22(23-4-2)25-12-7-13-28-17-20-10-6-14-29-20;/h5-6,8-10,14-15H,3-4,7,11-13,16-17H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyBMEYMTJLUCABNB-UHFFFAOYSA-N
MW528.44 g/mol
LogP3.70
Rot. Bonds12

About 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide

3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111400036) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
PubChem CID111400036
Molecular FormulaC22H33IN4O3
Molecular Weight528.44 g/mol
Exact Mass528.16
IUPAC Name3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCCCOCc2ccco2)c1.I
InChIInChI=1S/C22H32N4O3.HI/c1-3-11-24-21(27)19-9-5-8-18(15-19)16-26-22(23-4-2)25-12-7-13-28-17-20-10-6-14-29-20;/h5-6,8-10,14-15H,3-4,7,11-13,16-17H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyBMEYMTJLUCABNB-UHFFFAOYSA-N
XLogP3.70
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.70
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111399519
3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111401996
3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110973969
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250472
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111399432
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111399433
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110939930
N-ethyl-3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110937719
N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111398962
3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111400036) is 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCCCOCc2ccco2)c1.I.
What is the InChIKey of 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is BMEYMTJLUCABNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-3-11-24-21(27)19-9-5-8-18(15-19)16-26-22(23-4-2)25-12-7-13-28-17-20-10-6-14-29-20;/h5-6,8-10,14-15H,3-4,7,11-13,16-17H2,1-2H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 111400036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).