(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide

C25H27N3O2 — CID 88997184

IUPAC(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide
SMILESCCCOc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27N3O2/c1-3-14-30-24-15-19(8-12-23(24)28-16-18(2)26-17-28)9-13-25(29)27-22-11-10-20-6-4-5-7-21(20)22/h4-9,12-13,15-17,22H,3,10-11,14H2,1-2H3,(H,27,29)/b13-9+
InChIKeyYTUDIPLXQPPLLZ-UKTHLTGXSA-N
MW401.51 g/mol
LogP4.79
Rot. Bonds7

About (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide

(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide (PubChem CID 88997184) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide
PubChem CID88997184
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide
SMILESCCCOc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27N3O2/c1-3-14-30-24-15-19(8-12-23(24)28-16-18(2)26-17-28)9-13-25(29)27-22-11-10-20-6-4-5-7-21(20)22/h4-9,12-13,15-17,22H,3,10-11,14H2,1-2H3,(H,27,29)/b13-9+
InChIKeyYTUDIPLXQPPLLZ-UKTHLTGXSA-N
XLogP4.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.79
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 (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide (CID 88997184) is (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide is CCCOc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide?
The InChIKey is YTUDIPLXQPPLLZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-3-14-30-24-15-19(8-12-23(24)28-16-18(2)26-17-28)9-13-25(29)27-22-11-10-20-6-4-5-7-21(20)22/h4-9,12-13,15-17,22H,3,10-11,14H2,1-2H3,(H,27,29)/b13-9+.
What are the key properties of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide is sourced from PubChem (CID 88997184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).