N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

C25H32IN5O2 — CID 111552553

IUPACN-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C25H31N5O2.HI/c1-4-18(3)23(31)29-21-13-9-10-19(14-21)15-27-25(26-5-2)28-16-22-17-32-24(30-22)20-11-7-6-8-12-20;/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,29,31)(H2,26,27,28);1H
InChIKeyQDIAGWDPOGJUBD-UHFFFAOYSA-N
MW561.47 g/mol
LogP5.20
Rot. Bonds9

About N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 111552553) has the molecular formula C25H32IN5O2 and a molecular weight of 561.47 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
PubChem CID111552553
Molecular FormulaC25H32IN5O2
Molecular Weight561.47 g/mol
Exact Mass561.16
IUPAC NameN-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C25H31N5O2.HI/c1-4-18(3)23(31)29-21-13-9-10-19(14-21)15-27-25(26-5-2)28-16-22-17-32-24(30-22)20-11-7-6-8-12-20;/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,29,31)(H2,26,27,28);1H
InChIKeyQDIAGWDPOGJUBD-UHFFFAOYSA-N
XLogP5.20
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111553163
2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111590838
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111553264
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111536089
N-[3-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111013411
N-(3-ethylphenyl)-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111553255
2-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111553589
N-ethyl-3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111591181
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111981277
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111894524

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 111552553) is N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1coc(-c2ccccc2)n1.I.
What is the InChIKey of N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The InChIKey is QDIAGWDPOGJUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.HI/c1-4-18(3)23(31)29-21-13-9-10-19(14-21)15-27-25(26-5-2)28-16-22-17-32-24(30-22)20-11-7-6-8-12-20;/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,29,31)(H2,26,27,28);1H.
What are the key properties of N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 561.47 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 111552553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).