(2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide

C18H19FN2O4 — CID 148616843

IUPAC(2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCc2ccc(F)cc2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H19FN2O4/c1-11(18(20)22)21-8-13-4-7-15(17-16(13)24-10-25-17)23-9-12-2-5-14(19)6-3-12/h2-7,11,21H,8-10H2,1H3,(H2,20,22)/t11-/m0/s1
InChIKeyNFLPNUWJQSTZRW-NSHDSACASA-N
MW346.36 g/mol
LogP2.10
Rot. Bonds7

About (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide

(2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide (PubChem CID 148616843) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
PubChem CID148616843
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name(2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCc2ccc(F)cc2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H19FN2O4/c1-11(18(20)22)21-8-13-4-7-15(17-16(13)24-10-25-17)23-9-12-2-5-14(19)6-3-12/h2-7,11,21H,8-10H2,1H3,(H2,20,22)/t11-/m0/s1
InChIKeyNFLPNUWJQSTZRW-NSHDSACASA-N
XLogP2.10
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 175078666
2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 175081323
(2S)-2-[[7-[(3-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 151124871
2-[[7-[(3-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 175078643
(2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 151996395
[7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate
CID 151646408
(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 150068761
2-[(2-bromo-4-fluorophenyl)methylamino]propanamide
CID 43430625
2-[2-[5-[(4-fluorophenyl)methoxy]-2-iodophenyl]ethylamino]propanamide
CID 22641884
4-[[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]phenol
CID 107696082
2-[(2-propan-2-yloxyphenyl)methylamino]propanamide
CID 43232563
(2S)-2-[[4-(1H-indol-5-yloxymethyl)phenyl]methylamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide (CID 148616843) is (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide is C[C@H](NCc1ccc(OCc2ccc(F)cc2)c2c1OCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The InChIKey is NFLPNUWJQSTZRW-NSHDSACASA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-11(18(20)22)21-8-13-4-7-15(17-16(13)24-10-25-17)23-9-12-2-5-14(19)6-3-12/h2-7,11,21H,8-10H2,1H3,(H2,20,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
(2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide has a molecular weight of 346.36 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide is sourced from PubChem (CID 148616843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).