2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide

C23H27N3O3 — CID 166421802

IUPAC2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)Nc1cc(NC(=O)C(C)C)ccc1C
InChIInChI=1S/C23H27N3O3/c1-5-21(27)24-14-18-9-7-6-8-17(18)12-22(28)26-20-13-19(11-10-16(20)4)25-23(29)15(2)3/h5-11,13,15H,1,12,14H2,2-4H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyJQULXHTUTSLDLM-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.57
Rot. Bonds8

About 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide

2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide (PubChem CID 166421802) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide
PubChem CID166421802
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)Nc1cc(NC(=O)C(C)C)ccc1C
InChIInChI=1S/C23H27N3O3/c1-5-21(27)24-14-18-9-7-6-8-17(18)12-22(28)26-20-13-19(11-10-16(20)4)25-23(29)15(2)3/h5-11,13,15H,1,12,14H2,2-4H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyJQULXHTUTSLDLM-UHFFFAOYSA-N
XLogP3.57
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide
CID 166411586
N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421832
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-2-methylpropanamide
CID 82034485
2-methyl-N-[4-methyl-3-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]phenyl]propanamide
CID 60537469
2-methyl-N-[4-methyl-3-(3-phenylpropanoylamino)phenyl]propanamide
CID 46485889
N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 167791724
N-[3-[(3-amino-3-phenylpropanoyl)amino]-4-methylphenyl]-2-methylpropanamide
CID 119949941
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 46475613
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
N-[3-[3-(2-methoxyphenyl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708058
N-[3-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 87029073
2-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108662

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide (CID 166421802) is 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide is C=CC(=O)NCc1ccccc1CC(=O)Nc1cc(NC(=O)C(C)C)ccc1C.
What is the InChIKey of 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide?
The InChIKey is JQULXHTUTSLDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-5-21(27)24-14-18-9-7-6-8-17(18)12-22(28)26-20-13-19(11-10-16(20)4)25-23(29)15(2)3/h5-11,13,15H,1,12,14H2,2-4H3,(H,24,27)(H,25,29)(H,26,28).
What are the key properties of 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide?
2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide has a molecular weight of 393.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 166421802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).