N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine

C25H22N4O3 — CID 66679376

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine
SMILESCOc1ccccc1-c1nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc2o1
InChIInChI=1S/C25H22N4O3/c1-16-14-29(15-26-16)20-12-11-17(13-23(20)31-3)27-19-8-6-10-22-24(19)28-25(32-22)18-7-4-5-9-21(18)30-2/h4-15,27H,1-3H3
InChIKeyRCSXZCSMRDNFEL-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.75
Rot. Bonds6

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine (PubChem CID 66679376) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine
PubChem CID66679376
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine
SMILESCOc1ccccc1-c1nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc2o1
InChIInChI=1S/C25H22N4O3/c1-16-14-29(15-26-16)20-12-11-17(13-23(20)31-3)27-19-8-6-10-22-24(19)28-25(32-22)18-7-4-5-9-21(18)30-2/h4-15,27H,1-3H3
InChIKeyRCSXZCSMRDNFEL-UHFFFAOYSA-N
XLogP5.75
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine?
The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine (CID 66679376) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine is COc1ccccc1-c1nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc2o1.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine?
The InChIKey is RCSXZCSMRDNFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16-14-29(15-26-16)20-12-11-17(13-23(20)31-3)27-19-8-6-10-22-24(19)28-25(32-22)18-7-4-5-9-21(18)30-2/h4-15,27H,1-3H3.
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine has a molecular weight of 426.48 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 66679376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).