N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine

C25H22F2N2O3 — CID 67151450

IUPACN-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2ccc3onc(N(C)C4CC4)c3c2)cc1
InChIInChI=1S/C25H22F2N2O3/c1-29(17-6-7-17)25-20-11-15(3-10-23(20)32-28-25)14-31-18-8-4-16(5-9-18)19-12-21(26)22(27)13-24(19)30-2/h3-5,8-13,17H,6-7,14H2,1-2H3
InChIKeyGTIKQQJKXQCOGL-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.96
Rot. Bonds7

About N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine

N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine (PubChem CID 67151450) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine
PubChem CID67151450
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC NameN-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2ccc3onc(N(C)C4CC4)c3c2)cc1
InChIInChI=1S/C25H22F2N2O3/c1-29(17-6-7-17)25-20-11-15(3-10-23(20)32-28-25)14-31-18-8-4-16(5-9-18)19-12-21(26)22(27)13-24(19)30-2/h3-5,8-13,17H,6-7,14H2,1-2H3
InChIKeyGTIKQQJKXQCOGL-UHFFFAOYSA-N
XLogP5.96
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine?
The IUPAC name of N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine (CID 67151450) is N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine?
The canonical SMILES for N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine is COc1cc(F)c(F)cc1-c1ccc(OCc2ccc3onc(N(C)C4CC4)c3c2)cc1.
What is the InChIKey of N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine?
The InChIKey is GTIKQQJKXQCOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-29(17-6-7-17)25-20-11-15(3-10-23(20)32-28-25)14-31-18-8-4-16(5-9-18)19-12-21(26)22(27)13-24(19)30-2/h3-5,8-13,17H,6-7,14H2,1-2H3.
What are the key properties of N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine?
N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine has a molecular weight of 436.46 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 67151450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).