methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate

C16H20N2O3 — CID 146141811

IUPACmethyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(C)ccc1NC1CC1
InChIInChI=1S/C16H20N2O3/c1-11-5-8-14(18-12-6-7-12)13(10-11)16(20)17-9-3-4-15(19)21-2/h3-5,8,10,12,18H,6-7,9H2,1-2H3,(H,17,20)/b4-3+
InChIKeyOKHZAHZBDXNVST-ONEGZZNKSA-N
MW288.35 g/mol
LogP2.03
Rot. Bonds6

About methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate

methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate (PubChem CID 146141811) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate
PubChem CID146141811
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(C)ccc1NC1CC1
InChIInChI=1S/C16H20N2O3/c1-11-5-8-14(18-12-6-7-12)13(10-11)16(20)17-9-3-4-15(19)21-2/h3-5,8,10,12,18H,6-7,9H2,1-2H3,(H,17,20)/b4-3+
InChIKeyOKHZAHZBDXNVST-ONEGZZNKSA-N
XLogP2.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate (CID 146141811) is methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1cc(C)ccc1NC1CC1.
What is the InChIKey of methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate?
The InChIKey is OKHZAHZBDXNVST-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-5-8-14(18-12-6-7-12)13(10-11)16(20)17-9-3-4-15(19)21-2/h3-5,8,10,12,18H,6-7,9H2,1-2H3,(H,17,20)/b4-3+.
What are the key properties of methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate?
methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate has a molecular weight of 288.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate is sourced from PubChem (CID 146141811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).