N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide

C19H18N2O5 — CID 47078571

IUPACN,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H18N2O5/c1-20(2)19(23)13-26-17-5-3-4-15(12-17)18(22)11-8-14-6-9-16(10-7-14)21(24)25/h3-12H,13H2,1-2H3/b11-8+
InChIKeyGPJIIUREERUEGP-DHZHZOJOSA-N
MW354.36 g/mol
LogP2.96
Rot. Bonds7

About N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide

N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 47078571) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
PubChem CID47078571
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC NameN,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H18N2O5/c1-20(2)19(23)13-26-17-5-3-4-15(12-17)18(22)11-8-14-6-9-16(10-7-14)21(24)25/h3-12H,13H2,1-2H3/b11-8+
InChIKeyGPJIIUREERUEGP-DHZHZOJOSA-N
XLogP2.96
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 75918815
2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905768
N,N-dimethyl-2-[3-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 60589228
N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 78905766
2-[3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727469
N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
CID 52679230
3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52794052
N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide
CID 47056723
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide (CID 47078571) is N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide is CN(C)C(=O)COc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is GPJIIUREERUEGP-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-20(2)19(23)13-26-17-5-3-4-15(12-17)18(22)11-8-14-6-9-16(10-7-14)21(24)25/h3-12H,13H2,1-2H3/b11-8+.
What are the key properties of N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide?
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 354.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 47078571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).