N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

C20H22N2O6 — CID 2938328

IUPACN-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OCC(O)CN(C)C(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O6/c1-21(13-17(23)14-28-19-9-7-18(27-2)8-10-19)20(24)11-6-15-4-3-5-16(12-15)22(25)26/h3-12,17,23H,13-14H2,1-2H3
InChIKeyAUQGJAHXSLRFBC-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.51
Rot. Bonds9

About N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2938328) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID2938328
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC NameN-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OCC(O)CN(C)C(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O6/c1-21(13-17(23)14-28-19-9-7-18(27-2)8-10-19)20(24)11-6-15-4-3-5-16(12-15)22(25)26/h3-12,17,23H,13-14H2,1-2H3
InChIKeyAUQGJAHXSLRFBC-UHFFFAOYSA-N
XLogP2.51
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-N-methyl-N-[(2-methylphenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34941873
(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962499
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (CID 2938328) is N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is COc1ccc(OCC(O)CN(C)C(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is AUQGJAHXSLRFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-21(13-17(23)14-28-19-9-7-18(27-2)8-10-19)20(24)11-6-15-4-3-5-16(12-15)22(25)26/h3-12,17,23H,13-14H2,1-2H3.
What are the key properties of N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 386.40 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2938328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).