1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one

C18H29N3O5 — CID 67706358

IUPAC1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCCOC(OCC)N(C)C.CN(C)C=CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O3.C7H17NO2/c1-12(2)7-6-11(14)9-4-3-5-10(8-9)13(15)16;1-5-9-7(8(3)4)10-6-2/h3-8H,1-2H3;7H,5-6H2,1-4H3
InChIKeyLLVACWVJGYLZDO-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.76
Rot. Bonds9

About 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one

1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 67706358) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID67706358
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCCOC(OCC)N(C)C.CN(C)C=CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O3.C7H17NO2/c1-12(2)7-6-11(14)9-4-3-5-10(8-9)13(15)16;1-5-9-7(8(3)4)10-6-2/h3-8H,1-2H3;7H,5-6H2,1-4H3
InChIKeyLLVACWVJGYLZDO-UHFFFAOYSA-N
XLogP2.76
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 27112651
(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8013758
3-methylbutyl 3-nitrobenzoate
CID 14027693
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride
CID 44722546
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
CID 99870177

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one (CID 67706358) is 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one is CCOC(OCC)N(C)C.CN(C)C=CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is LLVACWVJGYLZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.C7H17NO2/c1-12(2)7-6-11(14)9-4-3-5-10(8-9)13(15)16;1-5-9-7(8(3)4)10-6-2/h3-8H,1-2H3;7H,5-6H2,1-4H3.
What are the key properties of 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one?
1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 67706358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).