N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide

C25H23ClN2O2 — CID 4633720

IUPACN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)nc2c1
InChIInChI=1S/C25H23ClN2O2/c1-4-15(2)18-9-12-23-22(14-18)28-25(30-23)17-7-10-20(11-8-17)27-24(29)19-6-5-16(3)21(26)13-19/h5-15H,4H2,1-3H3,(H,27,29)
InChIKeyPQNXAGGHXRLNFN-UHFFFAOYSA-N
MW418.92 g/mol
LogP7.22
Rot. Bonds5

About N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide

N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide (PubChem CID 4633720) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
PubChem CID4633720
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC NameN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)nc2c1
InChIInChI=1S/C25H23ClN2O2/c1-4-15(2)18-9-12-23-22(14-18)28-25(30-23)17-7-10-20(11-8-17)27-24(29)19-6-5-16(3)21(26)13-19/h5-15H,4H2,1-3H3,(H,27,29)
InChIKeyPQNXAGGHXRLNFN-UHFFFAOYSA-N
XLogP7.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 26019347
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 92847447
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 124542246
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide
CID 40615869
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 40862933
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 23959755
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide
CID 27235945
N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide
CID 28866108
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 28873712
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 28866087
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chlorobenzamide
CID 7596290

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide (CID 4633720) is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide is CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)nc2c1.
What is the InChIKey of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide?
The InChIKey is PQNXAGGHXRLNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-4-15(2)18-9-12-23-22(14-18)28-25(30-23)17-7-10-20(11-8-17)27-24(29)19-6-5-16(3)21(26)13-19/h5-15H,4H2,1-3H3,(H,27,29).
What are the key properties of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide?
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide has a molecular weight of 418.92 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 4633720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).