N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

C24H35IN4O2 — CID 111338774

IUPACN-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCCc1ccccc1OC.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-18(3)23(29)28-21-12-9-10-19(16-21)17-27-24(25-6-2)26-15-14-20-11-7-8-13-22(20)30-4;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyPMLZBSSEFOZNRI-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.60
Rot. Bonds10

About N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 111338774) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
PubChem CID111338774
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC NameN-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCCc1ccccc1OC.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-18(3)23(29)28-21-12-9-10-19(16-21)17-27-24(25-6-2)26-15-14-20-11-7-8-13-22(20)30-4;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyPMLZBSSEFOZNRI-UHFFFAOYSA-N
XLogP4.60
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111340080
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111894524
N-butan-2-yl-3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111339731
N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111339198
3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111340595
N-[3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111400482
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339124
N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111651491
N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111710192
N-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111235883
N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111651492
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111339936

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 111338774) is N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCCc1ccccc1OC.I.
What is the InChIKey of N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The InChIKey is PMLZBSSEFOZNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-5-18(3)23(29)28-21-12-9-10-19(16-21)17-27-24(25-6-2)26-15-14-20-11-7-8-13-22(20)30-4;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 111338774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).