N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C22H33IN4O3 — CID 111399338

IUPACN-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)NCCCOCc2ccco2)cc1.I
InChIInChI=1S/C22H32N4O3.HI/c1-3-7-21(27)26-19-11-9-18(10-12-19)16-25-22(23-4-2)24-13-6-14-28-17-20-8-5-15-29-20;/h5,8-12,15H,3-4,6-7,13-14,16-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyGNVXLMNRBOQVOC-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.30
Rot. Bonds12

About N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111399338) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111399338
Molecular FormulaC22H33IN4O3
Molecular Weight528.44 g/mol
Exact Mass528.16
IUPAC NameN-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)NCCCOCc2ccco2)cc1.I
InChIInChI=1S/C22H32N4O3.HI/c1-3-7-21(27)26-19-11-9-18(10-12-19)16-25-22(23-4-2)24-13-6-14-28-17-20-8-5-15-29-20;/h5,8-12,15H,3-4,6-7,13-14,16-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyGNVXLMNRBOQVOC-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
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

N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111399236
N-[4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111224573
2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111398916
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111399994
N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111693032
3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111400036
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111398843
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111399519
N-[5-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111399699
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111797691
N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111398962

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111399338) is N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(C/N=C(\NCC)NCCCOCc2ccco2)cc1.I.
What is the InChIKey of N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is GNVXLMNRBOQVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-3-7-21(27)26-19-11-9-18(10-12-19)16-25-22(23-4-2)24-13-6-14-28-17-20-8-5-15-29-20;/h5,8-12,15H,3-4,6-7,13-14,16-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111399338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).