2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide

C28H27N3O3 — CID 42833545

IUPAC2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESO=C(NC1CC1)c1coc(CN(Cc2ccccc2)Cc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C28H27N3O3/c32-28(29-23-14-15-23)26-20-33-27(30-26)19-31(17-21-8-3-1-4-9-21)18-22-10-7-13-25(16-22)34-24-11-5-2-6-12-24/h1-13,16,20,23H,14-15,17-19H2,(H,29,32)
InChIKeyKQAAYOPKWGGCRC-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.56
Rot. Bonds10

About 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide

2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide (PubChem CID 42833545) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
PubChem CID42833545
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESO=C(NC1CC1)c1coc(CN(Cc2ccccc2)Cc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C28H27N3O3/c32-28(29-23-14-15-23)26-20-33-27(30-26)19-31(17-21-8-3-1-4-9-21)18-22-10-7-13-25(16-22)34-24-11-5-2-6-12-24/h1-13,16,20,23H,14-15,17-19H2,(H,29,32)
InChIKeyKQAAYOPKWGGCRC-UHFFFAOYSA-N
XLogP5.56
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834688
2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46149162
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42830812
N-cyclopropyl-2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833733
N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156712
2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42681143
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 129424157
[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 42834872
ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42834873
2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98309458
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
2-[[acetyl(cyclopropyl)amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 810603

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide (CID 42833545) is 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide is O=C(NC1CC1)c1coc(CN(Cc2ccccc2)Cc2cccc(Oc3ccccc3)c2)n1.
What is the InChIKey of 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide?
The InChIKey is KQAAYOPKWGGCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-28(29-23-14-15-23)26-20-33-27(30-26)19-31(17-21-8-3-1-4-9-21)18-22-10-7-13-25(16-22)34-24-11-5-2-6-12-24/h1-13,16,20,23H,14-15,17-19H2,(H,29,32).
What are the key properties of 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42833545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).