3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C23H25ClN2O3 — CID 45191142

IUPAC3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCOCC1)C1CC(Cc2cccc(Cl)c2)=NO1
InChIInChI=1S/C23H25ClN2O3/c24-19-8-4-5-17(13-19)14-20-15-21(29-26-20)22(27)25-16-23(9-11-28-12-10-23)18-6-2-1-3-7-18/h1-8,13,21H,9-12,14-16H2,(H,25,27)
InChIKeyYRTZFHGPVRQNJN-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.89
Rot. Bonds6

About 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45191142) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45191142
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCOCC1)C1CC(Cc2cccc(Cl)c2)=NO1
InChIInChI=1S/C23H25ClN2O3/c24-19-8-4-5-17(13-19)14-20-15-21(29-26-20)22(27)25-16-23(9-11-28-12-10-23)18-6-2-1-3-7-18/h1-8,13,21H,9-12,14-16H2,(H,25,27)
InChIKeyYRTZFHGPVRQNJN-UHFFFAOYSA-N
XLogP3.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]piperidine-4-carboxamide
CID 100500131
(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
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-9H-xanthene-9-carboxamide
CID 56581269
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
3-amino-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119749889
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119749884
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119749930
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 51091950
(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide
CID 60576380
(2S,4S)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120625684

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45191142) is 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCC1(c2ccccc2)CCOCC1)C1CC(Cc2cccc(Cl)c2)=NO1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YRTZFHGPVRQNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-19-8-4-5-17(13-19)14-20-15-21(29-26-20)22(27)25-16-23(9-11-28-12-10-23)18-6-2-1-3-7-18/h1-8,13,21H,9-12,14-16H2,(H,25,27).
What are the key properties of 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45191142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).