3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H25ClN2O3 — CID 45196354

IUPAC3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC=CCC(O)(CC=C)C(C)NC(=O)C1CC(Cc2cccc(Cl)c2)=NO1
InChIInChI=1S/C20H25ClN2O3/c1-4-9-20(25,10-5-2)14(3)22-19(24)18-13-17(23-26-18)12-15-7-6-8-16(21)11-15/h4-8,11,14,18,25H,1-2,9-10,12-13H2,3H3,(H,22,24)
InChIKeyNBAALZIAINMWFC-UHFFFAOYSA-N
MW376.88 g/mol
LogP3.42
Rot. Bonds9

About 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45196354) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45196354
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC=CCC(O)(CC=C)C(C)NC(=O)C1CC(Cc2cccc(Cl)c2)=NO1
InChIInChI=1S/C20H25ClN2O3/c1-4-9-20(25,10-5-2)14(3)22-19(24)18-13-17(23-26-18)12-15-7-6-8-16(21)11-15/h4-8,11,14,18,25H,1-2,9-10,12-13H2,3H3,(H,22,24)
InChIKeyNBAALZIAINMWFC-UHFFFAOYSA-N
XLogP3.42
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42366800
(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42169616
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229136
(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 25294325
3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45235678
3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45191142
(5R)-3-[(3-chlorophenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42500129
N-(1-methoxybutan-2-yl)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 126463184
[(5R)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3S)-3-methoxypiperidin-1-yl]methanone
CID 26356640
[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 26357161
3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45200128
5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426929

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45196354) is 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is C=CCC(O)(CC=C)C(C)NC(=O)C1CC(Cc2cccc(Cl)c2)=NO1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is NBAALZIAINMWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-4-9-20(25,10-5-2)14(3)22-19(24)18-13-17(23-26-18)12-15-7-6-8-16(21)11-15/h4-8,11,14,18,25H,1-2,9-10,12-13H2,3H3,(H,22,24).
What are the key properties of 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 376.88 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45196354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).