(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide

C27H28N2O — CID 14347611

IUPAC(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESO=C(/C=C/C1CC1(c1ccccc1)c1ccccc1)NCCCCc1cccnc1
InChIInChI=1S/C27H28N2O/c30-26(29-19-8-7-10-22-11-9-18-28-21-22)17-16-25-20-27(25,23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-6,9,11-18,21,25H,7-8,10,19-20H2,(H,29,30)/b17-16+
InChIKeyAHQVHJFBKJIMGK-WUKNDPDISA-N
MW396.53 g/mol
LogP5.08
Rot. Bonds9

About (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide

(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide (PubChem CID 14347611) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
PubChem CID14347611
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESO=C(/C=C/C1CC1(c1ccccc1)c1ccccc1)NCCCCc1cccnc1
InChIInChI=1S/C27H28N2O/c30-26(29-19-8-7-10-22-11-9-18-28-21-22)17-16-25-20-27(25,23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-6,9,11-18,21,25H,7-8,10,19-20H2,(H,29,30)/b17-16+
InChIKeyAHQVHJFBKJIMGK-WUKNDPDISA-N
XLogP5.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
CID 57010881
3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 57248764
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)propanamide
CID 15017990
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508
3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 22840497
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
(2Z)-5,5-diphenyl-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
CID 14347364
(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 86742538
(E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide
CID 23051264
2-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)acetamide
CID 54241832

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide (CID 14347611) is (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide is O=C(/C=C/C1CC1(c1ccccc1)c1ccccc1)NCCCCc1cccnc1.
What is the InChIKey of (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The InChIKey is AHQVHJFBKJIMGK-WUKNDPDISA-N. The full InChI is InChI=1S/C27H28N2O/c30-26(29-19-8-7-10-22-11-9-18-28-21-22)17-16-25-20-27(25,23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-6,9,11-18,21,25H,7-8,10,19-20H2,(H,29,30)/b17-16+.
What are the key properties of (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide has a molecular weight of 396.53 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide is sourced from PubChem (CID 14347611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).