4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide

C27H27N3O3 — CID 55946553

IUPAC4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)C(C)NC(=O)C=Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H27N3O3/c1-19-11-14-23(15-12-19)27(33)30-24-10-6-9-22(17-24)18-28-26(32)20(2)29-25(31)16-13-21-7-4-3-5-8-21/h3-17,20H,18H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyRJIRLBHOYJLWGT-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.08
Rot. Bonds8

About 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide

4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide (PubChem CID 55946553) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide
PubChem CID55946553
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)C(C)NC(=O)C=Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H27N3O3/c1-19-11-14-23(15-12-19)27(33)30-24-10-6-9-22(17-24)18-28-26(32)20(2)29-25(31)16-13-21-7-4-3-5-8-21/h3-17,20H,18H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyRJIRLBHOYJLWGT-UHFFFAOYSA-N
XLogP4.08
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
CID 55868764
4-methyl-N-[3-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]phenyl]benzamide;hydrochloride
CID 119740495
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 55797339
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-phenylprop-2-enoylamino)propanamide
CID 110908948
4-N-(3-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046885
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926500
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51221756
N-[3-[[(4-acetamidobenzoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 60535740
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide?
The IUPAC name of 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide (CID 55946553) is 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(CNC(=O)C(C)NC(=O)C=Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide?
The InChIKey is RJIRLBHOYJLWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-11-14-23(15-12-19)27(33)30-24-10-6-9-22(17-24)18-28-26(32)20(2)29-25(31)16-13-21-7-4-3-5-8-21/h3-17,20H,18H2,1-2H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide?
4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide has a molecular weight of 441.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide is sourced from PubChem (CID 55946553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).