(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide

C22H28N2O5 — CID 9309369

IUPAC(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H28N2O5/c1-14(2)23(15(3)4)22(25)16(5)29-21-12-9-18(24(26)27)13-20(21)17-7-10-19(28-6)11-8-17/h7-16H,1-6H3/t16-/m0/s1
InChIKeyUIDWKKJXJKDKDC-INIZCTEOSA-N
MW400.48 g/mol
LogP4.68
Rot. Bonds8

About (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide

(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide (PubChem CID 9309369) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide
PubChem CID9309369
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H28N2O5/c1-14(2)23(15(3)4)22(25)16(5)29-21-12-9-18(24(26)27)13-20(21)17-7-10-19(28-6)11-8-17/h7-16H,1-6H3/t16-/m0/s1
InChIKeyUIDWKKJXJKDKDC-INIZCTEOSA-N
XLogP4.68
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
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

[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 7931835
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691
N-(cyclopropylmethyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-propylacetamide
CID 7991292
(2R)-N-benzyl-N-tert-butyl-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947301
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463
1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide (CID 9309369) is (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide is COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide?
The InChIKey is UIDWKKJXJKDKDC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(2)23(15(3)4)22(25)16(5)29-21-12-9-18(24(26)27)13-20(21)17-7-10-19(28-6)11-8-17/h7-16H,1-6H3/t16-/m0/s1.
What are the key properties of (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide?
(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide has a molecular weight of 400.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 9309369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).