(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide

C22H26N4O3 — CID 34192807

IUPAC(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(C)c2)CC1
InChIInChI=1S/C22H26N4O3/c1-3-24-11-13-25(14-12-24)19-8-9-21(17(2)15-19)23-22(27)10-7-18-5-4-6-20(16-18)26(28)29/h4-10,15-16H,3,11-14H2,1-2H3,(H,23,27)/b10-7+
InChIKeyKTGGYJJXCCWGPB-JXMROGBWSA-N
MW394.48 g/mol
LogP3.70
Rot. Bonds6

About (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 34192807) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID34192807
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(C)c2)CC1
InChIInChI=1S/C22H26N4O3/c1-3-24-11-13-25(14-12-24)19-8-9-21(17(2)15-19)23-22(27)10-7-18-5-4-6-20(16-18)26(28)29/h4-10,15-16H,3,11-14H2,1-2H3,(H,23,27)/b10-7+
InChIKeyKTGGYJJXCCWGPB-JXMROGBWSA-N
XLogP3.70
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.70
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-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
(E)-N-(2-methyl-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55615392
4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55560107
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 78786353
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55335619
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-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 23096627
(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6109426
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24635343
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 34192807) is (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide is CCN1CCN(c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(C)c2)CC1.
What is the InChIKey of (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KTGGYJJXCCWGPB-JXMROGBWSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-24-11-13-25(14-12-24)19-8-9-21(17(2)15-19)23-22(27)10-7-18-5-4-6-20(16-18)26(28)29/h4-10,15-16H,3,11-14H2,1-2H3,(H,23,27)/b10-7+.
What are the key properties of (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 394.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 34192807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).