methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate

C18H23NO3 — CID 11012074

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(C)C(=O)C2CCCCC2)c1
InChIInChI=1S/C18H23NO3/c1-19(18(21)15-8-4-3-5-9-15)16-10-6-7-14(13-16)11-12-17(20)22-2/h6-7,10-13,15H,3-5,8-9H2,1-2H3/b12-11+
InChIKeyBTJTXOUEHPJEEE-VAWYXSNFSA-N
MW301.39 g/mol
LogP3.42
Rot. Bonds4

About methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate (PubChem CID 11012074) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate
PubChem CID11012074
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(C)C(=O)C2CCCCC2)c1
InChIInChI=1S/C18H23NO3/c1-19(18(21)15-8-4-3-5-9-15)16-10-6-7-14(13-16)11-12-17(20)22-2/h6-7,10-13,15H,3-5,8-9H2,1-2H3/b12-11+
InChIKeyBTJTXOUEHPJEEE-VAWYXSNFSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate (CID 11012074) is methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(C)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate?
The InChIKey is BTJTXOUEHPJEEE-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H23NO3/c1-19(18(21)15-8-4-3-5-9-15)16-10-6-7-14(13-16)11-12-17(20)22-2/h6-7,10-13,15H,3-5,8-9H2,1-2H3/b12-11+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate has a molecular weight of 301.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl(methyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11012074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).