2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid

C21H25NO3 — CID 99946154

IUPAC2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1CCC[C@@H](c2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c23-21(24)16-25-20-11-5-4-9-19(20)15-22-13-6-10-18(12-14-22)17-7-2-1-3-8-17/h1-5,7-9,11,18H,6,10,12-16H2,(H,23,24)/t18-/m1/s1
InChIKeyZIOBGNOJWDGFLS-GOSISDBHSA-N
MW339.44 g/mol
LogP3.92
Rot. Bonds6

About 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid

2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid (PubChem CID 99946154) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
PubChem CID99946154
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1CCC[C@@H](c2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c23-21(24)16-25-20-11-5-4-9-19(20)15-22-13-6-10-18(12-14-22)17-7-2-1-3-8-17/h1-5,7-9,11,18H,6,10,12-16H2,(H,23,24)/t18-/m1/s1
InChIKeyZIOBGNOJWDGFLS-GOSISDBHSA-N
XLogP3.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77088349
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid
CID 110127105
2-[2-[[3-(pyridin-2-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 132770437
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
2-[2-[[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 138386833
2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 124991035
2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125017599
2-[2-[[(3R)-3-[6-methyl-4-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125003897
2-[2-[[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77080998

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid (CID 99946154) is 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CN1CCC[C@@H](c2ccccc2)CC1.
What is the InChIKey of 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is ZIOBGNOJWDGFLS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO3/c23-21(24)16-25-20-11-5-4-9-19(20)15-22-13-6-10-18(12-14-22)17-7-2-1-3-8-17/h1-5,7-9,11,18H,6,10,12-16H2,(H,23,24)/t18-/m1/s1.
What are the key properties of 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 339.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 99946154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).