[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate

C21H22N2O7 — CID 55416791

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N2O7/c1-14(21(25)22-13-15-8-10-18(28-2)19(12-15)29-3)30-20(24)11-9-16-6-4-5-7-17(16)23(26)27/h4-12,14H,13H2,1-3H3,(H,22,25)/b11-9+
InChIKeyAPIKFJZPARZTRF-PKNBQFBNSA-N
MW414.41 g/mol
LogP2.87
Rot. Bonds9

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 55416791) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID55416791
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N2O7/c1-14(21(25)22-13-15-8-10-18(28-2)19(12-15)29-3)30-20(24)11-9-16-6-4-5-7-17(16)23(26)27/h4-12,14H,13H2,1-3H3,(H,22,25)/b11-9+
InChIKeyAPIKFJZPARZTRF-PKNBQFBNSA-N
XLogP2.87
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8935588
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941293
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966020
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786924
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958822
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605121
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(2-nitrophenyl)prop-2-enoate
CID 7042844
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55420515

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 55416791) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate is COc1ccc(CNC(=O)C(C)OC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is APIKFJZPARZTRF-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-14(21(25)22-13-15-8-10-18(28-2)19(12-15)29-3)30-20(24)11-9-16-6-4-5-7-17(16)23(26)27/h4-12,14H,13H2,1-3H3,(H,22,25)/b11-9+.
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 414.41 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 55416791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).