(E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one

C20H21ClN2O — CID 46880766

IUPAC(E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)c1ccc(NC2CCCCC2)nc1
InChIInChI=1S/C20H21ClN2O/c21-18-9-5-4-6-15(18)10-12-19(24)16-11-13-20(22-14-16)23-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8H2,(H,22,23)/b12-10+
InChIKeyFZMLZJKHNRBRNT-ZRDIBKRKSA-N
MW340.85 g/mol
LogP5.38
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one (PubChem CID 46880766) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one
PubChem CID46880766
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name(E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)c1ccc(NC2CCCCC2)nc1
InChIInChI=1S/C20H21ClN2O/c21-18-9-5-4-6-15(18)10-12-19(24)16-11-13-20(22-14-16)23-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8H2,(H,22,23)/b12-10+
InChIKeyFZMLZJKHNRBRNT-ZRDIBKRKSA-N
XLogP5.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.38
H-Bond Donors ≤ 51
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 (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one (CID 46880766) is (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)c1ccc(NC2CCCCC2)nc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is FZMLZJKHNRBRNT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H21ClN2O/c21-18-9-5-4-6-15(18)10-12-19(24)16-11-13-20(22-14-16)23-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8H2,(H,22,23)/b12-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 340.85 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[6-(cyclohexylamino)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 46880766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).