hexyl 2-benzamido-3-phenylpropanoate

C22H27NO3 — CID 569464

IUPAChexyl 2-benzamido-3-phenylpropanoate
SMILESCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-2-3-4-11-16-26-22(25)20(17-18-12-7-5-8-13-18)23-21(24)19-14-9-6-10-15-19/h5-10,12-15,20H,2-4,11,16-17H2,1H3,(H,23,24)
InChIKeyNZEINZQADWNFRY-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.15
Rot. Bonds10

About hexyl 2-benzamido-3-phenylpropanoate

hexyl 2-benzamido-3-phenylpropanoate (PubChem CID 569464) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is hexyl 2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Namehexyl 2-benzamido-3-phenylpropanoate
PubChem CID569464
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namehexyl 2-benzamido-3-phenylpropanoate
SMILESCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-2-3-4-11-16-26-22(25)20(17-18-12-7-5-8-13-18)23-21(24)19-14-9-6-10-15-19/h5-10,12-15,20H,2-4,11,16-17H2,1H3,(H,23,24)
InChIKeyNZEINZQADWNFRY-UHFFFAOYSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477

Frequently Asked Questions

What is the IUPAC name of hexyl 2-benzamido-3-phenylpropanoate?
The IUPAC name of hexyl 2-benzamido-3-phenylpropanoate (CID 569464) is hexyl 2-benzamido-3-phenylpropanoate.
What is the SMILES notation for hexyl 2-benzamido-3-phenylpropanoate?
The canonical SMILES for hexyl 2-benzamido-3-phenylpropanoate is CCCCCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of hexyl 2-benzamido-3-phenylpropanoate?
The InChIKey is NZEINZQADWNFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-3-4-11-16-26-22(25)20(17-18-12-7-5-8-13-18)23-21(24)19-14-9-6-10-15-19/h5-10,12-15,20H,2-4,11,16-17H2,1H3,(H,23,24).
What are the key properties of hexyl 2-benzamido-3-phenylpropanoate?
hexyl 2-benzamido-3-phenylpropanoate has a molecular weight of 353.46 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 569464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).