2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide

C15H19N3O4 — CID 32969553

IUPAC2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
SMILESCC(C)C(=O)NCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O4/c1-11(2)15(20)17-10-9-16-14(19)8-5-12-3-6-13(7-4-12)18(21)22/h3-8,11H,9-10H2,1-2H3,(H,16,19)(H,17,20)/b8-5+
InChIKeyHZWJDCWKMHISOQ-VMPITWQZSA-N
MW305.33 g/mol
LogP1.50
Rot. Bonds7

About 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide

2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide (PubChem CID 32969553) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
PubChem CID32969553
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
SMILESCC(C)C(=O)NCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O4/c1-11(2)15(20)17-10-9-16-14(19)8-5-12-3-6-13(7-4-12)18(21)22/h3-8,11H,9-10H2,1-2H3,(H,16,19)(H,17,20)/b8-5+
InChIKeyHZWJDCWKMHISOQ-VMPITWQZSA-N
XLogP1.50
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
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

N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099
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
(E)-N-(2,6-diethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6061004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide (CID 32969553) is 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide is CC(C)C(=O)NCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide?
The InChIKey is HZWJDCWKMHISOQ-VMPITWQZSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-11(2)15(20)17-10-9-16-14(19)8-5-12-3-6-13(7-4-12)18(21)22/h3-8,11H,9-10H2,1-2H3,(H,16,19)(H,17,20)/b8-5+.
What are the key properties of 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide?
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide has a molecular weight of 305.33 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide is sourced from PubChem (CID 32969553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).