methyl 2-[(dibenzylamino)methyl]but-3-enoate

C20H23NO2 — CID 10924921

IUPACmethyl 2-[(dibenzylamino)methyl]but-3-enoate
SMILESC=CC(CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C20H23NO2/c1-3-19(20(22)23-2)16-21(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h3-13,19H,1,14-16H2,2H3
InChIKeyZYKGCJLFFYBCIB-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.66
Rot. Bonds8

About methyl 2-[(dibenzylamino)methyl]but-3-enoate

methyl 2-[(dibenzylamino)methyl]but-3-enoate (PubChem CID 10924921) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 2-[(dibenzylamino)methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(dibenzylamino)methyl]but-3-enoate
PubChem CID10924921
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl 2-[(dibenzylamino)methyl]but-3-enoate
SMILESC=CC(CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C20H23NO2/c1-3-19(20(22)23-2)16-21(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h3-13,19H,1,14-16H2,2H3
InChIKeyZYKGCJLFFYBCIB-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11709488
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methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
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methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 51107101
methyl 2-[benzyl(prop-2-enyl)amino]acetate
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dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate
CID 122542789
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
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methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
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methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
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CID 15316897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(dibenzylamino)methyl]but-3-enoate?
The IUPAC name of methyl 2-[(dibenzylamino)methyl]but-3-enoate (CID 10924921) is methyl 2-[(dibenzylamino)methyl]but-3-enoate.
What is the SMILES notation for methyl 2-[(dibenzylamino)methyl]but-3-enoate?
The canonical SMILES for methyl 2-[(dibenzylamino)methyl]but-3-enoate is C=CC(CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[(dibenzylamino)methyl]but-3-enoate?
The InChIKey is ZYKGCJLFFYBCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-19(20(22)23-2)16-21(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h3-13,19H,1,14-16H2,2H3.
What are the key properties of methyl 2-[(dibenzylamino)methyl]but-3-enoate?
methyl 2-[(dibenzylamino)methyl]but-3-enoate has a molecular weight of 309.41 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(dibenzylamino)methyl]but-3-enoate is sourced from PubChem (CID 10924921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).