methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate

C20H28N2O4 — CID 129065422

IUPACmethyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate
SMILESC=C(NCc1ccccc1)C(=O)N(C)C(=C)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H28N2O4/c1-14(21-13-16-11-9-8-10-12-16)18(23)22(6)15(2)17(19(24)25-7)26-20(3,4)5/h8-12,17,21H,1-2,13H2,3-7H3
InChIKeyCRABOFVVSZRCJA-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.62
Rot. Bonds8

About methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate

methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate (PubChem CID 129065422) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate
PubChem CID129065422
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate
SMILESC=C(NCc1ccccc1)C(=O)N(C)C(=C)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H28N2O4/c1-14(21-13-16-11-9-8-10-12-16)18(23)22(6)15(2)17(19(24)25-7)26-20(3,4)5/h8-12,17,21H,1-2,13H2,3-7H3
InChIKeyCRABOFVVSZRCJA-UHFFFAOYSA-N
XLogP2.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 24978657
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CID 101964732
CID 7825517
CID 7825517
CID 8395146
CID 8395146
CID 8395147
CID 8395147
CID 8786048
CID 8786048
CID 2549455
CID 2549455
CID 67883399
CID 67883399
CID 91144084
CID 91144084

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate?
The IUPAC name of methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate (CID 129065422) is methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate.
What is the SMILES notation for methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate?
The canonical SMILES for methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate is C=C(NCc1ccccc1)C(=O)N(C)C(=C)C(OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate?
The InChIKey is CRABOFVVSZRCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14(21-13-16-11-9-8-10-12-16)18(23)22(6)15(2)17(19(24)25-7)26-20(3,4)5/h8-12,17,21H,1-2,13H2,3-7H3.
What are the key properties of methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate?
methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate has a molecular weight of 360.45 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate is sourced from PubChem (CID 129065422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).