(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide

C20H22BrN3O6 — CID 100653939

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H22BrN3O6/c1-13(20(26)22-2)23(11-14-4-6-15(21)7-5-14)19(25)12-30-16-8-9-17(24(27)28)18(10-16)29-3/h4-10,13H,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1
InChIKeyRMEMCKQZIPFHGS-CYBMUJFWSA-N
MW480.32 g/mol
LogP2.91
Rot. Bonds9

About (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide (PubChem CID 100653939) has the molecular formula C20H22BrN3O6 and a molecular weight of 480.32 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
PubChem CID100653939
Molecular FormulaC20H22BrN3O6
Molecular Weight480.32 g/mol
Exact Mass479.07
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H22BrN3O6/c1-13(20(26)22-2)23(11-14-4-6-15(21)7-5-14)19(25)12-30-16-8-9-17(24(27)28)18(10-16)29-3/h4-10,13H,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1
InChIKeyRMEMCKQZIPFHGS-CYBMUJFWSA-N
XLogP2.91
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 52.91
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

2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
CID 132666032
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132675738
N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132617484
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 100574297
(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679224
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522114
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201455
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 100589913
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132675740
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195398
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132718901

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide (CID 100653939) is (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide?
The InChIKey is RMEMCKQZIPFHGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22BrN3O6/c1-13(20(26)22-2)23(11-14-4-6-15(21)7-5-14)19(25)12-30-16-8-9-17(24(27)28)18(10-16)29-3/h4-10,13H,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide has a molecular weight of 480.32 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100653939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).