3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide

C25H27N3O — CID 57248764

IUPAC3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1ccccc1)c1ccccc1)NCCCCc1ncc[nH]1
InChIInChI=1S/C25H27N3O/c29-24(28-16-8-7-13-23-26-17-18-27-23)15-14-22-19-25(22,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,14-15,17-18,22H,7-8,13,16,19H2,(H,26,27)(H,28,29)/t22-/m1/s1
InChIKeyJIQABWXLLYUNLF-JOCHJYFZSA-N
MW385.51 g/mol
LogP4.41
Rot. Bonds9

About 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide

3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide (PubChem CID 57248764) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
PubChem CID57248764
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1ccccc1)c1ccccc1)NCCCCc1ncc[nH]1
InChIInChI=1S/C25H27N3O/c29-24(28-16-8-7-13-23-26-17-18-27-23)15-14-22-19-25(22,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,14-15,17-18,22H,7-8,13,16,19H2,(H,26,27)(H,28,29)/t22-/m1/s1
InChIKeyJIQABWXLLYUNLF-JOCHJYFZSA-N
XLogP4.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
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

(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 22840563
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 56979476
3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
CID 57010881
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide
CID 57158870
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508
1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 107653232
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
(E)-3-(2-bromophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649635
1-cyclobutyl-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 116657997
(1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962746

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The IUPAC name of 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide (CID 57248764) is 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide.
What is the SMILES notation for 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The canonical SMILES for 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide is O=C(C=C[C@@H]1CC1(c1ccccc1)c1ccccc1)NCCCCc1ncc[nH]1.
What is the InChIKey of 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The InChIKey is JIQABWXLLYUNLF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O/c29-24(28-16-8-7-13-23-26-17-18-27-23)15-14-22-19-25(22,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,14-15,17-18,22H,7-8,13,16,19H2,(H,26,27)(H,28,29)/t22-/m1/s1.
What are the key properties of 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide has a molecular weight of 385.51 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide is sourced from PubChem (CID 57248764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).