(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C21H24N4O3 — CID 18082525

IUPAC(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O3/c1-16-14-18(24-12-10-23(2)11-13-24)7-8-20(16)22-21(26)9-6-17-4-3-5-19(15-17)25(27)28/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)/b9-6+
InChIKeyGRUURJKYJUYHBG-RMKNXTFCSA-N
MW380.45 g/mol
LogP3.31
Rot. Bonds5

About (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 18082525) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID18082525
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O3/c1-16-14-18(24-12-10-23(2)11-13-24)7-8-20(16)22-21(26)9-6-17-4-3-5-19(15-17)25(27)28/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)/b9-6+
InChIKeyGRUURJKYJUYHBG-RMKNXTFCSA-N
XLogP3.31
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34192807
(E)-N-(2-methyl-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55615392
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24635343
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 17313314
(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18090314
(E)-3-(4-cyanophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24635317
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6109426
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18082463
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 18082525) is (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GRUURJKYJUYHBG-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-16-14-18(24-12-10-23(2)11-13-24)7-8-20(16)22-21(26)9-6-17-4-3-5-19(15-17)25(27)28/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)/b9-6+.
What are the key properties of (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 380.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 18082525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).