2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide

C22H25N3O3 — CID 55536081

IUPAC2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)CNC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)21(28)25-18-11-7-10-17(14-18)24-20(27)15-23-19(26)13-12-16-8-5-4-6-9-16/h4-14H,15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/b13-12+
InChIKeySJLAUUJXXMVJHV-OUKQBFOZSA-N
MW379.46 g/mol
LogP3.44
Rot. Bonds6

About 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide

2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide (PubChem CID 55536081) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide
PubChem CID55536081
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)CNC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)21(28)25-18-11-7-10-17(14-18)24-20(27)15-23-19(26)13-12-16-8-5-4-6-9-16/h4-14H,15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/b13-12+
InChIKeySJLAUUJXXMVJHV-OUKQBFOZSA-N
XLogP3.44
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.44
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

(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
(E)-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]-3-phenylprop-2-enamide
CID 9413066
[2-(3-methoxyanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991685
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42765986
N-(3,4-dimethylphenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9416088
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
2,2-dimethyl-N-[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanamide
CID 26163504
2,2-dimethyl-N-[3-[[2-(naphthalen-2-ylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 31761155
(E)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 56519511
N-[3-[[2-(4-iodoanilino)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 54812623

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide (CID 55536081) is 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide is CC(C)(C)C(=O)Nc1cccc(NC(=O)CNC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide?
The InChIKey is SJLAUUJXXMVJHV-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)21(28)25-18-11-7-10-17(14-18)24-20(27)15-23-19(26)13-12-16-8-5-4-6-9-16/h4-14H,15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/b13-12+.
What are the key properties of 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide?
2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide has a molecular weight of 379.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 55536081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).