(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide

C19H21ClN2O4 — CID 8569316

IUPAC(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN2O4/c1-4-12(2)15-7-5-6-8-16(15)21-19(23)13(3)26-18-10-9-14(20)11-17(18)22(24)25/h5-13H,4H2,1-3H3,(H,21,23)/t12-,13+/m1/s1
InChIKeyBIKSVVAZRRWBLO-OLZOCXBDSA-N
MW376.84 g/mol
LogP5.17
Rot. Bonds7

About (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide

(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide (PubChem CID 8569316) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
PubChem CID8569316
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN2O4/c1-4-12(2)15-7-5-6-8-16(15)21-19(23)13(3)26-18-10-9-14(20)11-17(18)22(24)25/h5-13H,4H2,1-3H3,(H,21,23)/t12-,13+/m1/s1
InChIKeyBIKSVVAZRRWBLO-OLZOCXBDSA-N
XLogP5.17
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-(2-bromo-4-chlorophenoxy)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 7547628
2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119440840
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(3-chlorophenoxy)propanamide
CID 9497371
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
(2S)-2-(4-bromo-2-chlorophenoxy)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 7809679
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 8569313
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(2-chloro-4-phenylphenoxy)propanamide
CID 7550714
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-chloro-4-phenylphenoxy)propanamide
CID 7550717
methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate
CID 9003304
(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide
CID 41251835

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide (CID 8569316) is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide?
The InChIKey is BIKSVVAZRRWBLO-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-4-12(2)15-7-5-6-8-16(15)21-19(23)13(3)26-18-10-9-14(20)11-17(18)22(24)25/h5-13H,4H2,1-3H3,(H,21,23)/t12-,13+/m1/s1.
What are the key properties of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide?
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide has a molecular weight of 376.84 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide is sourced from PubChem (CID 8569316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).