(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide

C21H32N2O3 — CID 22301701

IUPAC(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCCCCCCCCCNC(=O)/C=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-17-22-21(24)16-15-19-13-12-14-20(18-19)23(25)26/h12-16,18H,2-11,17H2,1H3,(H,22,24)/b16-15-
InChIKeyQWCRNQDDHOHARC-NXVVXOECSA-N
MW360.50 g/mol
LogP5.65
Rot. Bonds14

About (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide

(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 22301701) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID22301701
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCCCCCCCCCNC(=O)/C=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-17-22-21(24)16-15-19-13-12-14-20(18-19)23(25)26/h12-16,18H,2-11,17H2,1H3,(H,22,24)/b16-15-
InChIKeyQWCRNQDDHOHARC-NXVVXOECSA-N
XLogP5.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926247
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17256737
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72687167
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340

Frequently Asked Questions

What is the IUPAC name of (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide (CID 22301701) is (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide is CCCCCCCCCCCCNC(=O)/C=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QWCRNQDDHOHARC-NXVVXOECSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-17-22-21(24)16-15-19-13-12-14-20(18-19)23(25)26/h12-16,18H,2-11,17H2,1H3,(H,22,24)/b16-15-.
What are the key properties of (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide?
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 360.50 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 22301701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).