(2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C20H22ClN3O5 — CID 100842886

IUPAC(2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCO[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClN3O5/c1-13(20(25)22-17-11-16(24(26)27)7-8-18(17)28-2)23-9-10-29-19(12-23)14-3-5-15(21)6-4-14/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,22,25)/t13-,19+/m0/s1
InChIKeyOWCHBYNTAGFZKE-ORAYPTAESA-N
MW419.87 g/mol
LogP3.66
Rot. Bonds6

About (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 100842886) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID100842886
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name(2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCO[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClN3O5/c1-13(20(25)22-17-11-16(24(26)27)7-8-18(17)28-2)23-9-10-29-19(12-23)14-3-5-15(21)6-4-14/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,22,25)/t13-,19+/m0/s1
InChIKeyOWCHBYNTAGFZKE-ORAYPTAESA-N
XLogP3.66
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.66
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

(2R)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 100842888
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
N-(5-chloro-2-methoxyphenyl)-2-(2-methylmorpholin-4-yl)propanamide
CID 17432866
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 46571270
2-[2-(4-chlorophenyl)morpholin-4-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55827029
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55842357
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
2-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)morpholine-4-carboxamide
CID 87034963
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 100842886) is (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCO[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is OWCHBYNTAGFZKE-ORAYPTAESA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-13(20(25)22-17-11-16(24(26)27)7-8-18(17)28-2)23-9-10-29-19(12-23)14-3-5-15(21)6-4-14/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,22,25)/t13-,19+/m0/s1.
What are the key properties of (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 419.87 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 100842886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).