(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide

C14H18N2O4 — CID 115771758

IUPAC(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCCN(CCCO)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-2-15(10-5-11-17)14(18)9-8-12-6-3-4-7-13(12)16(19)20/h3-4,6-9,17H,2,5,10-11H2,1H3/b9-8+
InChIKeyZEQGWNJGZOBVBD-CMDGGOBGSA-N
MW278.31 g/mol
LogP1.84
Rot. Bonds7

About (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 115771758) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID115771758
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCCN(CCCO)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-2-15(10-5-11-17)14(18)9-8-12-6-3-4-7-13(12)16(19)20/h3-4,6-9,17H,2,5,10-11H2,1H3/b9-8+
InChIKeyZEQGWNJGZOBVBD-CMDGGOBGSA-N
XLogP1.84
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-N-cyclobutyl-N-(2-hydroxyethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 102684933
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76949962
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
N-ethyl-N-(3-hydroxypropyl)-2-(2-nitrophenoxy)acetamide
CID 115771500
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
(E)-N-[3-(N-ethylanilino)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 24654889
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
CID 115771892
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 103946043

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide (CID 115771758) is (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide is CCN(CCCO)C(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is ZEQGWNJGZOBVBD-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-15(10-5-11-17)14(18)9-8-12-6-3-4-7-13(12)16(19)20/h3-4,6-9,17H,2,5,10-11H2,1H3/b9-8+.
What are the key properties of (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 278.31 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 115771758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).