N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C23H28FN3O3 — CID 11848626

IUPACN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1F
InChIInChI=1S/C23H28FN3O3/c1-3-28-20-13-16(14-21(22(20)24)29-4-2)15-27-11-9-17(10-12-27)25-23-26-18-7-5-6-8-19(18)30-23/h5-8,13-14,17H,3-4,9-12,15H2,1-2H3,(H,25,26)
InChIKeyIZZYIOKWGYBVQC-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.84
Rot. Bonds8

About N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 11848626) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID11848626
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1F
InChIInChI=1S/C23H28FN3O3/c1-3-28-20-13-16(14-21(22(20)24)29-4-2)15-27-11-9-17(10-12-27)25-23-26-18-7-5-6-8-19(18)30-23/h5-8,13-14,17H,3-4,9-12,15H2,1-2H3,(H,25,26)
InChIKeyIZZYIOKWGYBVQC-UHFFFAOYSA-N
XLogP4.84
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
Benzoxazole-urea, 41
CID 17755420
1-Piperidinecarboxamide, 4-(2-benzoxazolyl)-N-(2-methoxyphenyl)-
CID 1429829
N-(2-cyclohexyl-1-phenylethyl)-1,3-benzoxazol-2-amine
CID 10064642
N-(2-cyclohexyl-1-phenylethyl)-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 10428758
2-(3-((Benzo[d]oxazol-2-yl(3-(4-fluorophenoxy)propyl)amino)methyl)phenoxy)butanoic acid
CID 11236923
N-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848624
N-(1-(3-ethoxy-5-(tetrahydro-2H-pyran-4-yloxy)benzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848625

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 11848626) is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1F.
What is the InChIKey of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is IZZYIOKWGYBVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-3-28-20-13-16(14-21(22(20)24)29-4-2)15-27-11-9-17(10-12-27)25-23-26-18-7-5-6-8-19(18)30-23/h5-8,13-14,17H,3-4,9-12,15H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 413.49 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 11848626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).