(4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

C23H30ClFN6O2 — CID 159766024

IUPAC(4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCCN(C[C@@H]1COC(N)=N1)c1ccc(Cl)cc1.CN(C[C@@H]1COC(N)=N1)c1ccc(F)cc1
InChIInChI=1S/C12H16ClN3O.C11H14FN3O/c1-2-16(7-10-8-17-12(14)15-10)11-5-3-9(13)4-6-11;1-15(6-9-7-16-11(13)14-9)10-4-2-8(12)3-5-10/h3-6,10H,2,7-8H2,1H3,(H2,14,15);2-5,9H,6-7H2,1H3,(H2,13,14)/t10-;9-/m11/s1
InChIKeyNFMWTRKYJYWAEX-AYEYZUDDSA-N
MW476.98 g/mol
LogP2.86
Rot. Bonds7

About (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

(4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 159766024) has the molecular formula C23H30ClFN6O2 and a molecular weight of 476.98 g/mol. Its IUPAC name is (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID159766024
Molecular FormulaC23H30ClFN6O2
Molecular Weight476.98 g/mol
Exact Mass476.21
IUPAC Name(4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCCN(C[C@@H]1COC(N)=N1)c1ccc(Cl)cc1.CN(C[C@@H]1COC(N)=N1)c1ccc(F)cc1
InChIInChI=1S/C12H16ClN3O.C11H14FN3O/c1-2-16(7-10-8-17-12(14)15-10)11-5-3-9(13)4-6-11;1-15(6-9-7-16-11(13)14-9)10-4-2-8(12)3-5-10/h3-6,10H,2,7-8H2,1H3,(H2,14,15);2-5,9H,6-7H2,1H3,(H2,13,14)/t10-;9-/m11/s1
InChIKeyNFMWTRKYJYWAEX-AYEYZUDDSA-N
XLogP2.86
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[(3-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25016800
(4S)-4-[(3-chloro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667121
5-((4-(4-Chlorophenyl)-1-piperazinyl)methyl)-4,5-dihydro-2-oxazolamine
CID 86249
(4S)-4-{[ethyl(phenyl)amino]methyl}-N-[(4S)-4-{[ethyl(phenyl)amino]methyl}-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazol-2-amine
CID 132090442
(4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25016801
(4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25016802
(4S)-4-[(N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25017046
(4R)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667017
(4S)-4-[[N-[(4-chlorophenyl)methyl]-4-fluoroanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667039
(4S)-4-[(4-fluoro-N-propan-2-ylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667042
(4S)-4-[[N-[(4-chlorophenyl)methyl]-3-fluoro-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667048
(4S)-4-[(3-fluoro-N-propan-2-ylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667059

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 159766024) is (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is CCN(C[C@@H]1COC(N)=N1)c1ccc(Cl)cc1.CN(C[C@@H]1COC(N)=N1)c1ccc(F)cc1.
What is the InChIKey of (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is NFMWTRKYJYWAEX-AYEYZUDDSA-N. The full InChI is InChI=1S/C12H16ClN3O.C11H14FN3O/c1-2-16(7-10-8-17-12(14)15-10)11-5-3-9(13)4-6-11;1-15(6-9-7-16-11(13)14-9)10-4-2-8(12)3-5-10/h3-6,10H,2,7-8H2,1H3,(H2,14,15);2-5,9H,6-7H2,1H3,(H2,13,14)/t10-;9-/m11/s1.
What are the key properties of (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 476.98 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4-chloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine;(4R)-4-[(4-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 159766024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).