methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate

C21H23NO3 — CID 102084219

IUPACmethyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
SMILESC=CCC(Cc1ccccc1)(NC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C21H23NO3/c1-4-14-21(20(24)25-3,15-17-8-6-5-7-9-17)22-19(23)18-12-10-16(2)11-13-18/h4-13H,1,14-15H2,2-3H3,(H,22,23)
InChIKeyRQQHKVRNWIOHPY-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.46
Rot. Bonds7

About methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate

methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate (PubChem CID 102084219) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
PubChem CID102084219
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
SMILESC=CCC(Cc1ccccc1)(NC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C21H23NO3/c1-4-14-21(20(24)25-3,15-17-8-6-5-7-9-17)22-19(23)18-12-10-16(2)11-13-18/h4-13H,1,14-15H2,2-3H3,(H,22,23)
InChIKeyRQQHKVRNWIOHPY-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
N-[(2R)-2-benzyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]benzamide
CID 102151860
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate
CID 101108457
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide
CID 160993571
methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate
CID 18722156
4-methyl-N-(1-phenylbut-3-en-2-yl)benzamide
CID 19365215
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid
CID 138669093
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate?
The IUPAC name of methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate (CID 102084219) is methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate.
What is the SMILES notation for methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate?
The canonical SMILES for methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate is C=CCC(Cc1ccccc1)(NC(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate?
The InChIKey is RQQHKVRNWIOHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-14-21(20(24)25-3,15-17-8-6-5-7-9-17)22-19(23)18-12-10-16(2)11-13-18/h4-13H,1,14-15H2,2-3H3,(H,22,23).
What are the key properties of methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate?
methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate has a molecular weight of 337.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate is sourced from PubChem (CID 102084219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).