N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide

C23H29N5O2 — CID 86933753

IUPACN-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide
SMILESCNC(=O)c1cncc(/C=C/C(=O)Nc2ccc(CCN3CCN(C)CC3)cc2)c1
InChIInChI=1S/C23H29N5O2/c1-24-23(30)20-15-19(16-25-17-20)5-8-22(29)26-21-6-3-18(4-7-21)9-10-28-13-11-27(2)12-14-28/h3-8,15-17H,9-14H2,1-2H3,(H,24,30)(H,26,29)/b8-5+
InChIKeyCIFVAELTDZBMNP-VMPITWQZSA-N
MW407.52 g/mol
LogP1.88
Rot. Bonds7

About N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide

N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide (PubChem CID 86933753) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide
PubChem CID86933753
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide
SMILESCNC(=O)c1cncc(/C=C/C(=O)Nc2ccc(CCN3CCN(C)CC3)cc2)c1
InChIInChI=1S/C23H29N5O2/c1-24-23(30)20-15-19(16-25-17-20)5-8-22(29)26-21-6-3-18(4-7-21)9-10-28-13-11-27(2)12-14-28/h3-8,15-17H,9-14H2,1-2H3,(H,24,30)(H,26,29)/b8-5+
InChIKeyCIFVAELTDZBMNP-VMPITWQZSA-N
XLogP1.88
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
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N-methyl-5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)anilino]prop-1-enyl]pyridine-3-carboxamide
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3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide
CID 69336688
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86876134
2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide
CID 86944435
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]hydroxylamine
CID 143042806
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
1-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]ethanone
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N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide?
The IUPAC name of N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide (CID 86933753) is N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide?
The canonical SMILES for N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide is CNC(=O)c1cncc(/C=C/C(=O)Nc2ccc(CCN3CCN(C)CC3)cc2)c1.
What is the InChIKey of N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide?
The InChIKey is CIFVAELTDZBMNP-VMPITWQZSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-24-23(30)20-15-19(16-25-17-20)5-8-22(29)26-21-6-3-18(4-7-21)9-10-28-13-11-27(2)12-14-28/h3-8,15-17H,9-14H2,1-2H3,(H,24,30)(H,26,29)/b8-5+.
What are the key properties of N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide?
N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide is sourced from PubChem (CID 86933753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).