N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

C21H32IN5O2 — CID 111585572

IUPACN-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C21H31N5O2.HI/c1-6-22-21(24-13-18-11-19(14(2)3)26-28-18)23-12-16-7-9-17(10-8-16)25-20(27)15(4)5;/h7-11,14-15H,6,12-13H2,1-5H3,(H,25,27)(H2,22,23,24);1H
InChIKeyAPGVXYFZAZXWCI-UHFFFAOYSA-N
MW513.42 g/mol
LogP4.27
Rot. Bonds8

About N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 111585572) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
PubChem CID111585572
Molecular FormulaC21H32IN5O2
Molecular Weight513.42 g/mol
Exact Mass513.16
IUPAC NameN-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C21H31N5O2.HI/c1-6-22-21(24-13-18-11-19(14(2)3)26-28-18)23-12-16-7-9-17(10-8-16)25-20(27)15(4)5;/h7-11,14-15H,6,12-13H2,1-5H3,(H,25,27)(H2,22,23,24);1H
InChIKeyAPGVXYFZAZXWCI-UHFFFAOYSA-N
XLogP4.27
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.27
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

1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585390
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585176
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111587423
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
N-[4-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110954439
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586762
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585374
3-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111584246
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585235
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584417
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 75423897

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 111585572) is N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1cc(C(C)C)no1.I.
What is the InChIKey of N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The InChIKey is APGVXYFZAZXWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-6-22-21(24-13-18-11-19(14(2)3)26-28-18)23-12-16-7-9-17(10-8-16)25-20(27)15(4)5;/h7-11,14-15H,6,12-13H2,1-5H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111585572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).