N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide

C18H21NO3 — CID 46844404

IUPACN-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide
SMILESCC(=O)/C(OCc1ccccc1)=C(\NC(=O)C1CC1)C1CC1
InChIInChI=1S/C18H21NO3/c1-12(20)17(22-11-13-5-3-2-4-6-13)16(14-7-8-14)19-18(21)15-9-10-15/h2-6,14-15H,7-11H2,1H3,(H,19,21)/b17-16+
InChIKeyVRODPTAOEBBJLF-WUKNDPDISA-N
MW299.37 g/mol
LogP2.94
Rot. Bonds7

About N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide

N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide (PubChem CID 46844404) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide
PubChem CID46844404
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC NameN-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide
SMILESCC(=O)/C(OCc1ccccc1)=C(\NC(=O)C1CC1)C1CC1
InChIInChI=1S/C18H21NO3/c1-12(20)17(22-11-13-5-3-2-4-6-13)16(14-7-8-14)19-18(21)15-9-10-15/h2-6,14-15H,7-11H2,1H3,(H,19,21)/b17-16+
InChIKeyVRODPTAOEBBJLF-WUKNDPDISA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z)-2-(cyclopentanecarbonylamino)-3-methylpent-2-enoate
CID 100937539
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
4-methyl-N-phenylmethoxycyclohexane-1-carboxamide
CID 79005762
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate
CID 10882117
benzyl acetate
CID 8785
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 146344524
benzyl N-[[4-(phenylcarbamoyl)cyclohexyl]methyl]carbamate
CID 69455097
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide (CID 46844404) is N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide is CC(=O)/C(OCc1ccccc1)=C(\NC(=O)C1CC1)C1CC1.
What is the InChIKey of N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide?
The InChIKey is VRODPTAOEBBJLF-WUKNDPDISA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(20)17(22-11-13-5-3-2-4-6-13)16(14-7-8-14)19-18(21)15-9-10-15/h2-6,14-15H,7-11H2,1H3,(H,19,21)/b17-16+.
What are the key properties of N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide?
N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyclopropyl-3-oxo-2-phenylmethoxybut-1-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 46844404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).