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

C18H19N3O6 — CID 151996395

IUPAC(2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCc2cccc([N+](=O)[O-])c2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H19N3O6/c1-11(18(19)22)20-8-13-5-6-15(17-16(13)26-10-27-17)25-9-12-3-2-4-14(7-12)21(23)24/h2-7,11,20H,8-10H2,1H3,(H2,19,22)/t11-/m0/s1
InChIKeyUFTOACZHQSXMOY-NSHDSACASA-N
MW373.37 g/mol
LogP1.87
Rot. Bonds8

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

(2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide (PubChem CID 151996395) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
PubChem CID151996395
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCc2cccc([N+](=O)[O-])c2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H19N3O6/c1-11(18(19)22)20-8-13-5-6-15(17-16(13)26-10-27-17)25-9-12-3-2-4-14(7-12)21(23)24/h2-7,11,20H,8-10H2,1H3,(H2,19,22)/t11-/m0/s1
InChIKeyUFTOACZHQSXMOY-NSHDSACASA-N
XLogP1.87
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 150068761
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide
CID 23625206
(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
CID 71983342
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
(1R)-1-[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 63364333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide (CID 151996395) is (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide is C[C@H](NCc1ccc(OCc2cccc([N+](=O)[O-])c2)c2c1OCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The InChIKey is UFTOACZHQSXMOY-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N3O6/c1-11(18(19)22)20-8-13-5-6-15(17-16(13)26-10-27-17)25-9-12-3-2-4-14(7-12)21(23)24/h2-7,11,20H,8-10H2,1H3,(H2,19,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
(2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide has a molecular weight of 373.37 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide is sourced from PubChem (CID 151996395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).