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

C24H29N5O2 — CID 111552871

IUPACN-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C24H29N5O2/c1-4-25-24(26-14-18-10-12-20(13-11-18)28-22(30)17(2)3)27-15-21-16-31-23(29-21)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3,(H,28,30)(H2,25,26,27)
InChIKeyYQARVOUICJXGJK-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.19
Rot. Bonds8

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

N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 111552871) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID111552871
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C24H29N5O2/c1-4-25-24(26-14-18-10-12-20(13-11-18)28-22(30)17(2)3)27-15-21-16-31-23(29-21)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3,(H,28,30)(H2,25,26,27)
InChIKeyYQARVOUICJXGJK-UHFFFAOYSA-N
XLogP4.19
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.19
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'}

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Related Compounds

N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111552553
N-[4-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110954439
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111552024
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551902
N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111851684
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111590161
N-[4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111015929
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111553264
methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111552953
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553471
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553183
N-[4-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111342708

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (CID 111552871) is N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is YQARVOUICJXGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-4-25-24(26-14-18-10-12-20(13-11-18)28-22(30)17(2)3)27-15-21-16-31-23(29-21)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3,(H,28,30)(H2,25,26,27).
What are the key properties of N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 419.53 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 111552871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).