methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate

C20H21NO2 — CID 18722156

IUPACmethyl 2-benzyl-2-(benzylideneamino)pent-4-enoate
SMILESC=CCC(Cc1ccccc1)(/N=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C20H21NO2/c1-3-14-20(19(22)23-2,15-17-10-6-4-7-11-17)21-16-18-12-8-5-9-13-18/h3-13,16H,1,14-15H2,2H3/b21-16+
InChIKeyRDFIVIPCLDLYRA-LTGZKZEYSA-N
MW307.39 g/mol
LogP3.84
Rot. Bonds7

About methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate

methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate (PubChem CID 18722156) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-(benzylideneamino)pent-4-enoate
PubChem CID18722156
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Namemethyl 2-benzyl-2-(benzylideneamino)pent-4-enoate
SMILESC=CCC(Cc1ccccc1)(/N=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C20H21NO2/c1-3-14-20(19(22)23-2,15-17-10-6-4-7-11-17)21-16-18-12-8-5-9-13-18/h3-13,16H,1,14-15H2,2H3/b21-16+
InChIKeyRDFIVIPCLDLYRA-LTGZKZEYSA-N
XLogP3.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid
CID 136693257
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate
CID 11780229
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
CID 102084219
methyl 2,2-dimethylpropanoate;styrene
CID 144999518
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate?
The IUPAC name of methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate (CID 18722156) is methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate.
What is the SMILES notation for methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate?
The canonical SMILES for methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate is C=CCC(Cc1ccccc1)(/N=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate?
The InChIKey is RDFIVIPCLDLYRA-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-3-14-20(19(22)23-2,15-17-10-6-4-7-11-17)21-16-18-12-8-5-9-13-18/h3-13,16H,1,14-15H2,2H3/b21-16+.
What are the key properties of methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate?
methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate has a molecular weight of 307.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate is sourced from PubChem (CID 18722156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).