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

C18H19IN2O4 — CID 175078666

IUPAC2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESCC(NCc1ccc(OCc2cccc(I)c2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H19IN2O4/c1-11(18(20)22)21-8-13-5-6-15(17-16(13)24-10-25-17)23-9-12-3-2-4-14(19)7-12/h2-7,11,21H,8-10H2,1H3,(H2,20,22)
InChIKeyRAMLBQFCUFIIDX-UHFFFAOYSA-N
MW454.26 g/mol
LogP2.56
Rot. Bonds7

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

2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide (PubChem CID 175078666) has the molecular formula C18H19IN2O4 and a molecular weight of 454.26 g/mol. Its IUPAC name is 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide.

Molecular Properties

Compound Name2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
PubChem CID175078666
Molecular FormulaC18H19IN2O4
Molecular Weight454.26 g/mol
Exact Mass454.04
IUPAC Name2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESCC(NCc1ccc(OCc2cccc(I)c2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H19IN2O4/c1-11(18(20)22)21-8-13-5-6-15(17-16(13)24-10-25-17)23-9-12-3-2-4-14(19)7-12/h2-7,11,21H,8-10H2,1H3,(H2,20,22)
InChIKeyRAMLBQFCUFIIDX-UHFFFAOYSA-N
XLogP2.56
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 151996395
(2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 148616843
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-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 150068761
[7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate
CID 151646408
(2S)-2-[(3-phenylmethoxyphenyl)methylamino]propanamide
CID 10708191
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
2-[(3-iodophenyl)methylamino]-N-methylpropanamide
CID 20823789
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502
2-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112568714

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The IUPAC name of 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide (CID 175078666) is 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide.
What is the SMILES notation for 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The canonical SMILES for 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide is CC(NCc1ccc(OCc2cccc(I)c2)c2c1OCO2)C(N)=O.
What is the InChIKey of 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The InChIKey is RAMLBQFCUFIIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O4/c1-11(18(20)22)21-8-13-5-6-15(17-16(13)24-10-25-17)23-9-12-3-2-4-14(19)7-12/h2-7,11,21H,8-10H2,1H3,(H2,20,22).
What are the key properties of 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide has a molecular weight of 454.26 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide is sourced from PubChem (CID 175078666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).