(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide

C19H22N2O6 — CID 8941293

IUPAC(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22N2O6/c1-12-5-7-16(15(9-12)21(23)24)27-13(2)19(22)20-11-14-6-8-17(25-3)18(10-14)26-4/h5-10,13H,11H2,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyXBDAPOFZBWCYJS-ZDUSSCGKSA-N
MW374.39 g/mol
LogP3.00
Rot. Bonds8

About (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide (PubChem CID 8941293) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide
PubChem CID8941293
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22N2O6/c1-12-5-7-16(15(9-12)21(23)24)27-13(2)19(22)20-11-14-6-8-17(25-3)18(10-14)26-4/h5-10,13H,11H2,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyXBDAPOFZBWCYJS-ZDUSSCGKSA-N
XLogP3.00
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.00
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

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683
(2S)-N-(benzylcarbamoyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941527
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92685312
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 55416791
(2S)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 28636993
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885529
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 26531500
N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 17070225
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133186748

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide (CID 8941293) is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide is COc1ccc(CNC(=O)[C@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide?
The InChIKey is XBDAPOFZBWCYJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-12-5-7-16(15(9-12)21(23)24)27-13(2)19(22)20-11-14-6-8-17(25-3)18(10-14)26-4/h5-10,13H,11H2,1-4H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide?
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide has a molecular weight of 374.39 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide is sourced from PubChem (CID 8941293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).