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

C24H35IN4O3 — CID 111398962

IUPACN-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCc1ccco1.I
InChIInChI=1S/C24H34N4O3.HI/c1-2-25-24(26-13-7-14-30-18-22-12-6-15-31-22)27-17-19-8-5-11-21(16-19)28-23(29)20-9-3-4-10-20;/h5-6,8,11-12,15-16,20H,2-4,7,9-10,13-14,17-18H2,1H3,(H,28,29)(H2,25,26,27);1H
InChIKeyAYLMFLQHJUIWOK-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.69
Rot. Bonds11

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

N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (PubChem CID 111398962) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
PubChem CID111398962
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC NameN-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCc1ccco1.I
InChIInChI=1S/C24H34N4O3.HI/c1-2-25-24(26-13-7-14-30-18-22-12-6-15-31-22)27-17-19-8-5-11-21(16-19)28-23(29)20-9-3-4-10-20;/h5-6,8,11-12,15-16,20H,2-4,7,9-10,13-14,17-18H2,1H3,(H,28,29)(H2,25,26,27);1H
InChIKeyAYLMFLQHJUIWOK-UHFFFAOYSA-N
XLogP4.69
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.69
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-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111399611
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111404855
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
N-[3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111399953
N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111647185
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111399519
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250472
3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111400036
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (CID 111398962) is N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCc1ccco1.I.
What is the InChIKey of N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The InChIKey is AYLMFLQHJUIWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-2-25-24(26-13-7-14-30-18-22-12-6-15-31-22)27-17-19-8-5-11-21(16-19)28-23(29)20-9-3-4-10-20;/h5-6,8,11-12,15-16,20H,2-4,7,9-10,13-14,17-18H2,1H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is sourced from PubChem (CID 111398962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).