N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide

C27H29N3O3 — CID 4176910

IUPACN-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2ccccc2)CC2CC(c3ccc(N(C)C)cc3)=NO2)cc1
InChIInChI=1S/C27H29N3O3/c1-29(2)23-13-9-21(10-14-23)26-17-25(33-28-26)19-30(18-20-7-5-4-6-8-20)27(31)22-11-15-24(32-3)16-12-22/h4-16,25H,17-19H2,1-3H3
InChIKeyLPCAGMYYHMAGEB-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.60
Rot. Bonds8

About N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide

N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide (PubChem CID 4176910) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide
PubChem CID4176910
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2ccccc2)CC2CC(c3ccc(N(C)C)cc3)=NO2)cc1
InChIInChI=1S/C27H29N3O3/c1-29(2)23-13-9-21(10-14-23)26-17-25(33-28-26)19-30(18-20-7-5-4-6-8-20)27(31)22-11-15-24(32-3)16-12-22/h4-16,25H,17-19H2,1-3H3
InChIKeyLPCAGMYYHMAGEB-UHFFFAOYSA-N
XLogP4.60
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 93115807
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 93128456
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methylbenzamide
CID 7282967
N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 42793728
N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-phenoxy-N-propylacetamide
CID 7264819
2-fluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylbenzamide
CID 42790305
N-[(3-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 42816747
N-benzyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 42790227
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylpropanamide
CID 24715443
N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 97473530
1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 93115844

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide (CID 4176910) is N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)N(Cc2ccccc2)CC2CC(c3ccc(N(C)C)cc3)=NO2)cc1.
What is the InChIKey of N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide?
The InChIKey is LPCAGMYYHMAGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-29(2)23-13-9-21(10-14-23)26-17-25(33-28-26)19-30(18-20-7-5-4-6-8-20)27(31)22-11-15-24(32-3)16-12-22/h4-16,25H,17-19H2,1-3H3.
What are the key properties of N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide?
N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide has a molecular weight of 443.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 4176910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).