ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate

C23H33N3O3 — CID 11327032

IUPACethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)N(C2CCCCC2)C2CCCCC2)nc1
InChIInChI=1S/C23H33N3O3/c1-2-29-22(27)16-14-18-13-15-21(24-17-18)25-23(28)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-17,19-20H,2-12H2,1H3,(H,24,25,28)/b16-14+
InChIKeyBLKWRDZEDHHEBW-JQIJEIRASA-N
MW399.54 g/mol
LogP5.16
Rot. Bonds6

About ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate (PubChem CID 11327032) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate
PubChem CID11327032
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nameethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)N(C2CCCCC2)C2CCCCC2)nc1
InChIInChI=1S/C23H33N3O3/c1-2-29-22(27)16-14-18-13-15-21(24-17-18)25-23(28)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-17,19-20H,2-12H2,1H3,(H,24,25,28)/b16-14+
InChIKeyBLKWRDZEDHHEBW-JQIJEIRASA-N
XLogP5.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
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 ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate (CID 11327032) is ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)N(C2CCCCC2)C2CCCCC2)nc1.
What is the InChIKey of ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate?
The InChIKey is BLKWRDZEDHHEBW-JQIJEIRASA-N. The full InChI is InChI=1S/C23H33N3O3/c1-2-29-22(27)16-14-18-13-15-21(24-17-18)25-23(28)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-17,19-20H,2-12H2,1H3,(H,24,25,28)/b16-14+.
What are the key properties of ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate has a molecular weight of 399.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-(dicyclohexylcarbamoylamino)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 11327032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).