methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate

C22H23NO3 — CID 175087355

IUPACmethyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate
SMILESC#CC(C)C(C)(NC(=O)c1ccccc1)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C22H23NO3/c1-5-16(2)22(3,23-20(24)18-14-10-7-11-15-18)19(21(25)26-4)17-12-8-6-9-13-17/h1,6-16,19H,2-4H3,(H,23,24)
InChIKeyQEKIELUELFLVQV-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.40
Rot. Bonds6

About methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate

methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate (PubChem CID 175087355) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate.

Molecular Properties

Compound Namemethyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate
PubChem CID175087355
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate
SMILESC#CC(C)C(C)(NC(=O)c1ccccc1)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C22H23NO3/c1-5-16(2)22(3,23-20(24)18-14-10-7-11-15-18)19(21(25)26-4)17-12-8-6-9-13-17/h1,6-16,19H,2-4H3,(H,23,24)
InChIKeyQEKIELUELFLVQV-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Ethyl 3-[(4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
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Methyl 3-(benzoylamino)-3-phenylpropanoate
CID 555448
Methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate
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N-benzoyltetrahydro-2-oxo-4-phenyl-3-furancarboxamide
CID 15536127
Ethyl 2-benzamido-2,5-diphenylpentanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate?
The IUPAC name of methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate (CID 175087355) is methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate.
What is the SMILES notation for methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate?
The canonical SMILES for methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate is C#CC(C)C(C)(NC(=O)c1ccccc1)C(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate?
The InChIKey is QEKIELUELFLVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-5-16(2)22(3,23-20(24)18-14-10-7-11-15-18)19(21(25)26-4)17-12-8-6-9-13-17/h1,6-16,19H,2-4H3,(H,23,24).
What are the key properties of methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate?
methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate has a molecular weight of 349.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-3,4-dimethyl-2-phenylhex-5-ynoate is sourced from PubChem (CID 175087355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).