N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide

C14H19N3O3 — CID 2873871

IUPACN-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)CCCNC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O3/c1-16(2)11-3-10-15-14(18)9-6-12-4-7-13(8-5-12)17(19)20/h4-9H,3,10-11H2,1-2H3,(H,15,18)
InChIKeyLJSIONKADBUDFQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.68
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide

N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2873871) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2873871
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)CCCNC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O3/c1-16(2)11-3-10-15-14(18)9-6-12-4-7-13(8-5-12)17(19)20/h4-9H,3,10-11H2,1-2H3,(H,15,18)
InChIKeyLJSIONKADBUDFQ-UHFFFAOYSA-N
XLogP1.68
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
CID 76859713
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-N-[3-(dimethylamino)propyl]-3-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 78874399
(E)-N-[3-(dimethylamino)propyl]-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497194

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide (CID 2873871) is N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide is CN(C)CCCNC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LJSIONKADBUDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16(2)11-3-10-15-14(18)9-6-12-4-7-13(8-5-12)17(19)20/h4-9H,3,10-11H2,1-2H3,(H,15,18).
What are the key properties of N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 277.32 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2873871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).