N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide

C20H21N3O4 — CID 46760529

IUPACN,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
SMILESCN(C)C(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N3O4/c1-22(2)20(25)14-8-15-3-9-17(10-4-15)21-19(24)13-7-16-5-11-18(12-6-16)23(26)27/h3-7,9-13H,8,14H2,1-2H3,(H,21,24)/b13-7+
InChIKeyQMRCCCBGEWPMJC-NTUHNPAUSA-N
MW367.41 g/mol
LogP3.27
Rot. Bonds7

About N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide

N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide (PubChem CID 46760529) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
PubChem CID46760529
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
SMILESCN(C)C(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N3O4/c1-22(2)20(25)14-8-15-3-9-17(10-4-15)21-19(24)13-7-16-5-11-18(12-6-16)23(26)27/h3-7,9-13H,8,14H2,1-2H3,(H,21,24)/b13-7+
InChIKeyQMRCCCBGEWPMJC-NTUHNPAUSA-N
XLogP3.27
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.27
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,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide
CID 46760334
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 98871805
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 5115471
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide?
The IUPAC name of N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide (CID 46760529) is N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide?
The canonical SMILES for N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide is CN(C)C(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide?
The InChIKey is QMRCCCBGEWPMJC-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-22(2)20(25)14-8-15-3-9-17(10-4-15)21-19(24)13-7-16-5-11-18(12-6-16)23(26)27/h3-7,9-13H,8,14H2,1-2H3,(H,21,24)/b13-7+.
What are the key properties of N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide?
N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide has a molecular weight of 367.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide is sourced from PubChem (CID 46760529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).