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

C16H21N3O3 — CID 166411586

IUPAC2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide
SMILESC=CC(=O)NCC(=O)Nc1cc(NC(=O)C(C)C)ccc1C
InChIInChI=1S/C16H21N3O3/c1-5-14(20)17-9-15(21)19-13-8-12(7-6-11(13)4)18-16(22)10(2)3/h5-8,10H,1,9H2,2-4H3,(H,17,20)(H,18,22)(H,19,21)
InChIKeyFKCPNNHRABRABD-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.83
Rot. Bonds6

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

2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide (PubChem CID 166411586) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide
PubChem CID166411586
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide
SMILESC=CC(=O)NCC(=O)Nc1cc(NC(=O)C(C)C)ccc1C
InChIInChI=1S/C16H21N3O3/c1-5-14(20)17-9-15(21)19-13-8-12(7-6-11(13)4)18-16(22)10(2)3/h5-8,10H,1,9H2,2-4H3,(H,17,20)(H,18,22)(H,19,21)
InChIKeyFKCPNNHRABRABD-UHFFFAOYSA-N
XLogP1.83
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.83
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

2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide
CID 166421802
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-2-methylpropanamide
CID 82034485
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621
N-[3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 119725790
2-methyl-N-[4-methyl-3-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]phenyl]propanamide
CID 47063867
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 46475613
2-methyl-N-[4-methyl-3-(3-phenylpropanoylamino)phenyl]propanamide
CID 46485889
2-methyl-3-(methylamino)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]propanamide
CID 119725778
N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
CID 131943184
N-[3-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 87029073
2-methyl-N-[4-methyl-3-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]phenyl]propanamide
CID 60537469
N-[3-[(3-amino-3-phenylpropanoyl)amino]-4-methylphenyl]-2-methylpropanamide
CID 119949941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide (CID 166411586) is 2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide is C=CC(=O)NCC(=O)Nc1cc(NC(=O)C(C)C)ccc1C.
What is the InChIKey of 2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide?
The InChIKey is FKCPNNHRABRABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-5-14(20)17-9-15(21)19-13-8-12(7-6-11(13)4)18-16(22)10(2)3/h5-8,10H,1,9H2,2-4H3,(H,17,20)(H,18,22)(H,19,21).
What are the key properties of 2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide?
2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide has a molecular weight of 303.36 g/mol, XLogP of 1.83, 6 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-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 166411586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).