N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

C18H18N2O4 — CID 135411299

IUPACN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)C1CC1c1ccccc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H18N2O4/c1-10-8-15(21)16(18(23)24-10)11(2)19-20-17(22)14-9-13(14)12-6-4-3-5-7-12/h3-8,13-14,21H,9H2,1-2H3,(H,20,22)/b19-11+
InChIKeyLVMGKGGLFMBMBJ-YBFXNURJSA-N
MW326.35 g/mol
LogP2.30
Rot. Bonds4

About N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 135411299) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID135411299
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)C1CC1c1ccccc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H18N2O4/c1-10-8-15(21)16(18(23)24-10)11(2)19-20-17(22)14-9-13(14)12-6-4-3-5-7-12/h3-8,13-14,21H,9H2,1-2H3,(H,20,22)/b19-11+
InChIKeyLVMGKGGLFMBMBJ-YBFXNURJSA-N
XLogP2.30
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]cyclopropanecarboxamide
CID 136672399
cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 136668784
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40555202
trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135849103
trans-(1S,2S)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7296073
cis-(1R,2S)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135593441
cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40585229
trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 135411299) is N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is C/C(=N\NC(=O)C1CC1c1ccccc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LVMGKGGLFMBMBJ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-10-8-15(21)16(18(23)24-10)11(2)19-20-17(22)14-9-13(14)12-6-4-3-5-7-12/h3-8,13-14,21H,9H2,1-2H3,(H,20,22)/b19-11+.
What are the key properties of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 135411299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).