(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide

C19H21ClN2O4 — CID 9484979

IUPAC(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide
SMILESCCC[C@H](NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H21ClN2O4/c1-3-7-16(14-8-5-4-6-9-14)21-19(23)13(2)26-18-11-10-15(20)12-17(18)22(24)25/h4-6,8-13,16H,3,7H2,1-2H3,(H,21,23)/t13-,16-/m0/s1
InChIKeyRMEZTBKDDBTLOI-BBRMVZONSA-N
MW376.84 g/mol
LogP4.67
Rot. Bonds8

About (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide

(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide (PubChem CID 9484979) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide
PubChem CID9484979
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide
SMILESCCC[C@H](NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H21ClN2O4/c1-3-7-16(14-8-5-4-6-9-14)21-19(23)13(2)26-18-11-10-15(20)12-17(18)22(24)25/h4-6,8-13,16H,3,7H2,1-2H3,(H,21,23)/t13-,16-/m0/s1
InChIKeyRMEZTBKDDBTLOI-BBRMVZONSA-N
XLogP4.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.67
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-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
CID 119369892
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
CID 55366676
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
CID 8569316
2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7991131
2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119440840
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 9484024
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 2169643
(2R)-2-(4-chloro-2-nitrophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7990797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide (CID 9484979) is (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide is CCC[C@H](NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide?
The InChIKey is RMEZTBKDDBTLOI-BBRMVZONSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-3-7-16(14-8-5-4-6-9-14)21-19(23)13(2)26-18-11-10-15(20)12-17(18)22(24)25/h4-6,8-13,16H,3,7H2,1-2H3,(H,21,23)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide?
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide has a molecular weight of 376.84 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide is sourced from PubChem (CID 9484979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).