4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide

C28H31N5O2 — CID 66552788

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C28H31N5O2/c1-21-5-9-24(18-26(21)31-27(34)12-8-22-4-3-13-29-19-22)28(35)30-25-10-6-23(7-11-25)20-33-16-14-32(2)15-17-33/h3-13,18-19H,14-17,20H2,1-2H3,(H,30,35)(H,31,34)/b12-8+
InChIKeyZYUTZCGOMOMKAJ-XYOKQWHBSA-N
MW469.59 g/mol
LogP4.04
Rot. Bonds7

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide (PubChem CID 66552788) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
PubChem CID66552788
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C28H31N5O2/c1-21-5-9-24(18-26(21)31-27(34)12-8-22-4-3-13-29-19-22)28(35)30-25-10-6-23(7-11-25)20-33-16-14-32(2)15-17-33/h3-13,18-19H,14-17,20H2,1-2H3,(H,30,35)(H,31,34)/b12-8+
InChIKeyZYUTZCGOMOMKAJ-XYOKQWHBSA-N
XLogP4.04
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.04
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

N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59279401
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide
CID 143003623
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 67494075
(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 159824652
N-[3-[(3-ethenyl-4-pyridin-3-yl-2-pyridinyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 123822024
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide (CID 66552788) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)/C=C/c1cccnc1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide?
The InChIKey is ZYUTZCGOMOMKAJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-21-5-9-24(18-26(21)31-27(34)12-8-22-4-3-13-29-19-22)28(35)30-25-10-6-23(7-11-25)20-33-16-14-32(2)15-17-33/h3-13,18-19H,14-17,20H2,1-2H3,(H,30,35)(H,31,34)/b12-8+.
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide has a molecular weight of 469.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 66552788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).