N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide

C28H30N4O2 — CID 67494134

IUPACN-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1NC(=O)C=Cc1cccnc1
InChIInChI=1S/C28H30N4O2/c1-21-7-13-25(18-26(21)31-27(33)14-10-22-6-5-15-29-19-22)30-28(34)24-11-8-23(9-12-24)20-32-16-3-2-4-17-32/h5-15,18-19H,2-4,16-17,20H2,1H3,(H,30,34)(H,31,33)
InChIKeyQGGJYXQBDSSAJI-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.28
Rot. Bonds7

About N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide

N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 67494134) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
PubChem CID67494134
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1NC(=O)C=Cc1cccnc1
InChIInChI=1S/C28H30N4O2/c1-21-7-13-25(18-26(21)31-27(33)14-10-22-6-5-15-29-19-22)30-28(34)24-11-8-23(9-12-24)20-32-16-3-2-4-17-32/h5-15,18-19H,2-4,16-17,20H2,1H3,(H,30,34)(H,31,33)
InChIKeyQGGJYXQBDSSAJI-UHFFFAOYSA-N
XLogP5.28
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 66552788
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 87795824
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 67494075
(Z)-N-[5-[(4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494098
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 91153862
(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494435
4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide
CID 67494450
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide
CID 143003623

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide (CID 67494134) is N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1NC(=O)C=Cc1cccnc1.
What is the InChIKey of N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide?
The InChIKey is QGGJYXQBDSSAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-21-7-13-25(18-26(21)31-27(33)14-10-22-6-5-15-29-19-22)30-28(34)24-11-8-23(9-12-24)20-32-16-3-2-4-17-32/h5-15,18-19H,2-4,16-17,20H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide?
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 67494134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).