(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

C21H25N5O2 — CID 55585362

IUPAC(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCN1CCN(c2ccc(NC(=O)CNC(=O)/C=C/c3ccccc3)cn2)CC1
InChIInChI=1S/C21H25N5O2/c1-25-11-13-26(14-12-25)19-9-8-18(15-22-19)24-21(28)16-23-20(27)10-7-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3,(H,23,27)(H,24,28)/b10-7+
InChIKeyGQCZISQHQUPAAQ-JXMROGBWSA-N
MW379.46 g/mol
LogP1.60
Rot. Bonds6

About (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 55585362) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID55585362
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCN1CCN(c2ccc(NC(=O)CNC(=O)/C=C/c3ccccc3)cn2)CC1
InChIInChI=1S/C21H25N5O2/c1-25-11-13-26(14-12-25)19-9-8-18(15-22-19)24-21(28)16-23-20(27)10-7-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3,(H,23,27)(H,24,28)/b10-7+
InChIKeyGQCZISQHQUPAAQ-JXMROGBWSA-N
XLogP1.60
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[6-[4-(2-hydroxypropyl)piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850310
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
CID 42857400
(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 17415370
(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
CID 46042022
(E)-N-[6-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850313
3-amino-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]butanamide
CID 120872707
2-(4-chlorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 17444414
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 51327852
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 37334790
N-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]-2-(3-methylphenyl)acetamide
CID 113011160

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 55585362) is (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is CN1CCN(c2ccc(NC(=O)CNC(=O)/C=C/c3ccccc3)cn2)CC1.
What is the InChIKey of (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is GQCZISQHQUPAAQ-JXMROGBWSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25-11-13-26(14-12-25)19-9-8-18(15-22-19)24-21(28)16-23-20(27)10-7-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3,(H,23,27)(H,24,28)/b10-7+.
What are the key properties of (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 55585362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).