(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

C19H22FN3O5 — CID 9431803

IUPAC(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1F
InChIInChI=1S/C19H22FN3O5/c1-12(22(2)11-13-5-7-17(27-3)15(20)9-13)19(24)21-16-10-14(23(25)26)6-8-18(16)28-4/h5-10,12H,11H2,1-4H3,(H,21,24)/t12-/m0/s1
InChIKeyYJNLEWZEPPHGPW-LBPRGKRZSA-N
MW391.40 g/mol
LogP3.21
Rot. Bonds8

About (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 9431803) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID9431803
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1F
InChIInChI=1S/C19H22FN3O5/c1-12(22(2)11-13-5-7-17(27-3)15(20)9-13)19(24)21-16-10-14(23(25)26)6-8-18(16)28-4/h5-10,12H,11H2,1-4H3,(H,21,24)/t12-/m0/s1
InChIKeyYJNLEWZEPPHGPW-LBPRGKRZSA-N
XLogP3.21
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55628443
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55558194
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-phenylpropanamide
CID 18191621
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9432531
(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 9431803) is (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc(CN(C)[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1F.
What is the InChIKey of (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is YJNLEWZEPPHGPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-12(22(2)11-13-5-7-17(27-3)15(20)9-13)19(24)21-16-10-14(23(25)26)6-8-18(16)28-4/h5-10,12H,11H2,1-4H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 391.40 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 9431803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).