(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide

C17H18ClN3O4 — CID 7986614

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide
SMILESCOc1ccc(C)cc1N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-10-4-7-16(25-3)15(8-10)19-11(2)17(22)20-14-9-12(21(23)24)5-6-13(14)18/h4-9,11,19H,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyMQWSGBZPZLBKDE-NSHDSACASA-N
MW363.80 g/mol
LogP4.00
Rot. Bonds6

About (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide (PubChem CID 7986614) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide
PubChem CID7986614
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide
SMILESCOc1ccc(C)cc1N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-10-4-7-16(25-3)15(8-10)19-11(2)17(22)20-14-9-12(21(23)24)5-6-13(14)18/h4-9,11,19H,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyMQWSGBZPZLBKDE-NSHDSACASA-N
XLogP4.00
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2R)-N-(2-chloro-5-nitrophenyl)-2-(3-methoxyanilino)propanamide
CID 7830357
1-(2,5-dichlorophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108886216
N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 17359240
N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide
CID 55351370
N-(2-chloro-5-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133160860
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564232
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564228
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
2-(2-chloro-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9099396
(2S)-2-(2-chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2707147

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide (CID 7986614) is (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide is COc1ccc(C)cc1N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide?
The InChIKey is MQWSGBZPZLBKDE-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-10-4-7-16(25-3)15(8-10)19-11(2)17(22)20-14-9-12(21(23)24)5-6-13(14)18/h4-9,11,19H,1-3H3,(H,20,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide has a molecular weight of 363.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide is sourced from PubChem (CID 7986614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).