N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine

C27H30N4O2 — CID 26393391

IUPACN-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine
SMILESCc1nn(C)c(C)c1CN(Cc1nc(-c2cccc(Oc3ccccc3)c2)oc1C)C1CC1
InChIInChI=1S/C27H30N4O2/c1-18-25(19(2)30(4)29-18)16-31(22-13-14-22)17-26-20(3)32-27(28-26)21-9-8-12-24(15-21)33-23-10-6-5-7-11-23/h5-12,15,22H,13-14,16-17H2,1-4H3
InChIKeyBDTJEDNBOZBGET-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.96
Rot. Bonds8

About N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine

N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine (PubChem CID 26393391) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine
PubChem CID26393391
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine
SMILESCc1nn(C)c(C)c1CN(Cc1nc(-c2cccc(Oc3ccccc3)c2)oc1C)C1CC1
InChIInChI=1S/C27H30N4O2/c1-18-25(19(2)30(4)29-18)16-31(22-13-14-22)17-26-20(3)32-27(28-26)21-9-8-12-24(15-21)33-23-10-6-5-7-11-23/h5-12,15,22H,13-14,16-17H2,1-4H3
InChIKeyBDTJEDNBOZBGET-UHFFFAOYSA-N
XLogP5.96
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine?
The IUPAC name of N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine (CID 26393391) is N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine is Cc1nn(C)c(C)c1CN(Cc1nc(-c2cccc(Oc3ccccc3)c2)oc1C)C1CC1.
What is the InChIKey of N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine?
The InChIKey is BDTJEDNBOZBGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-18-25(19(2)30(4)29-18)16-31(22-13-14-22)17-26-20(3)32-27(28-26)21-9-8-12-24(15-21)33-23-10-6-5-7-11-23/h5-12,15,22H,13-14,16-17H2,1-4H3.
What are the key properties of N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine?
N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine has a molecular weight of 442.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine is sourced from PubChem (CID 26393391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).