N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide

C14H18N2O3 — CID 2837045

IUPACN-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)CCNC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O3/c1-11(2)9-10-15-14(17)8-5-12-3-6-13(7-4-12)16(18)19/h3-8,11H,9-10H2,1-2H3,(H,15,17)
InChIKeyWJMOOQJONUYTOP-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.77
Rot. Bonds6

About N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide

N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2837045) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2837045
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)CCNC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O3/c1-11(2)9-10-15-14(17)8-5-12-3-6-13(7-4-12)16(18)19/h3-8,11H,9-10H2,1-2H3,(H,15,17)
InChIKeyWJMOOQJONUYTOP-UHFFFAOYSA-N
XLogP2.77
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 121132134
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
(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
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide (CID 2837045) is N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide is CC(C)CCNC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is WJMOOQJONUYTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11(2)9-10-15-14(17)8-5-12-3-6-13(7-4-12)16(18)19/h3-8,11H,9-10H2,1-2H3,(H,15,17).
What are the key properties of N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 262.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2837045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).