3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one

C22H28N2O4 — CID 87262929

IUPAC3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one
SMILESCCN(CC)Cc1ccc(C(C(C)=O)C(c2ccc(OC)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C22H28N2O4/c1-5-23(6-2)15-17-7-9-18(10-8-17)21(16(3)25)22(24(26)27)19-11-13-20(28-4)14-12-19/h7-14,21-22H,5-6,15H2,1-4H3
InChIKeyWRKJMDZIFOVHLU-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.23
Rot. Bonds10

About 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one

3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one (PubChem CID 87262929) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one.

Molecular Properties

Compound Name3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one
PubChem CID87262929
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one
SMILESCCN(CC)Cc1ccc(C(C(C)=O)C(c2ccc(OC)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C22H28N2O4/c1-5-23(6-2)15-17-7-9-18(10-8-17)21(16(3)25)22(24(26)27)19-11-13-20(28-4)14-12-19/h7-14,21-22H,5-6,15H2,1-4H3
InChIKeyWRKJMDZIFOVHLU-UHFFFAOYSA-N
XLogP4.23
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-(diethylaminomethyl)phenyl]methyl]-4-methoxybenzamide
CID 8947686
methyl 2-[4-(diethylaminomethyl)phenyl]-2-hydroxyacetate
CID 117381834
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid
CID 135580984
1-[4-(diethylaminomethyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706407
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
N-ethyl-2-methoxy-N-[(4-methoxyphenyl)methyl]ethanamine
CID 51086801
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(4-methoxyphenoxy)propanamide
CID 27332548
(4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid
CID 67461546

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one?
The IUPAC name of 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one (CID 87262929) is 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one.
What is the SMILES notation for 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one?
The canonical SMILES for 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one is CCN(CC)Cc1ccc(C(C(C)=O)C(c2ccc(OC)cc2)[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one?
The InChIKey is WRKJMDZIFOVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-23(6-2)15-17-7-9-18(10-8-17)21(16(3)25)22(24(26)27)19-11-13-20(28-4)14-12-19/h7-14,21-22H,5-6,15H2,1-4H3.
What are the key properties of 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one?
3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one has a molecular weight of 384.48 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one is sourced from PubChem (CID 87262929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).