N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide

C21H24N2O2 — CID 34735632

IUPACN-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C21H24N2O2/c1-4-16(3)22-21(25)18-7-5-6-8-19(18)23-20(24)14-13-17-11-9-15(2)10-12-17/h5-14,16H,4H2,1-3H3,(H,22,25)(H,23,24)/b14-13+/t16-/m1/s1
InChIKeyJIAYTLKVDREPMG-FIFPYPGSSA-N
MW336.44 g/mol
LogP4.18
Rot. Bonds6

About N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide

N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide (PubChem CID 34735632) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
PubChem CID34735632
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C21H24N2O2/c1-4-16(3)22-21(25)18-7-5-6-8-19(18)23-20(24)14-13-17-11-9-15(2)10-12-17/h5-14,16H,4H2,1-3H3,(H,22,25)(H,23,24)/b14-13+/t16-/m1/s1
InChIKeyJIAYTLKVDREPMG-FIFPYPGSSA-N
XLogP4.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 26706277
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 26254416
N-butan-2-yl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 43013684
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 26253532
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17151177
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
N-butan-2-yl-2-[(4-methylbenzoyl)amino]benzamide
CID 2942993
N-[(2R)-butan-2-yl]-2-[(4-methylbenzoyl)amino]benzamide
CID 893770
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2,4-dimethylbenzamide
CID 34734992
N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzamide
CID 34736203

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide (CID 34735632) is N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is JIAYTLKVDREPMG-FIFPYPGSSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-4-16(3)22-21(25)18-7-5-6-8-19(18)23-20(24)14-13-17-11-9-15(2)10-12-17/h5-14,16H,4H2,1-3H3,(H,22,25)(H,23,24)/b14-13+/t16-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide?
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 336.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 34735632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).