N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C21H24FN3O2 — CID 24740862

IUPACN-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F
InChIInChI=1S/C21H24FN3O2/c1-2-26-20-13-15(7-8-17(20)22)14-25-11-9-16(10-12-25)23-21-24-18-5-3-4-6-19(18)27-21/h3-8,13,16H,2,9-12,14H2,1H3,(H,23,24)
InChIKeyNYAIYQKWZFWRCU-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.44
Rot. Bonds6

About N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 24740862) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID24740862
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC NameN-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F
InChIInChI=1S/C21H24FN3O2/c1-2-26-20-13-15(7-8-17(20)22)14-25-11-9-16(10-12-25)23-21-24-18-5-3-4-6-19(18)27-21/h3-8,13,16H,2,9-12,14H2,1H3,(H,23,24)
InChIKeyNYAIYQKWZFWRCU-UHFFFAOYSA-N
XLogP4.44
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

Pemafibrate
CID 11526038
Ontazolast
CID 71458
2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
(2S)-3-cyclohexyl-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11247716
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11294227
(2S)-3-cyclohexyl-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11305296
(S)-2-(Benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-propionamide
CID 11316876
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11396148
methyl 2-{[(1S)-2-cyclohexyl-1-({2-[(4-fluorophenyl)amino]ethyl}carbamoyl)ethyl]amino}-1,3-benzoxazole-6-carboxylate
CID 11397519
N-(4-Ethylphenyl)-5-methylbenzo[d]oxazol-2-amine
CID 24759786
N-(4-Ethylphenyl)benzo[d]oxazol-2-amine
CID 39918957

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 24740862) is N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F.
What is the InChIKey of N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is NYAIYQKWZFWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-2-26-20-13-15(7-8-17(20)22)14-25-11-9-16(10-12-25)23-21-24-18-5-3-4-6-19(18)27-21/h3-8,13,16H,2,9-12,14H2,1H3,(H,23,24).
What are the key properties of N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 369.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24740862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).