N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide

C23H19ClN2O2 — CID 23959755

IUPACN-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1C
InChIInChI=1S/C23H19ClN2O2/c1-13-4-6-16(10-15(13)3)22(27)25-18-8-9-21-20(12-18)26-23(28-21)17-7-5-14(2)19(24)11-17/h4-12H,1-3H3,(H,25,27)
InChIKeyPICFKBIQAHQFPQ-UHFFFAOYSA-N
MW390.87 g/mol
LogP6.33
Rot. Bonds3

About N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide

N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide (PubChem CID 23959755) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
PubChem CID23959755
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC NameN-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1C
InChIInChI=1S/C23H19ClN2O2/c1-13-4-6-16(10-15(13)3)22(27)25-18-8-9-21-20(12-18)26-23(28-21)17-7-5-14(2)19(24)11-17/h4-12H,1-3H3,(H,25,27)
InChIKeyPICFKBIQAHQFPQ-UHFFFAOYSA-N
XLogP6.33
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 2995800
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide
CID 1116351
3,4-dichloro-N-[4-[5-[(3,4-dichlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
CID 53356242
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
CID 4633720
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-fluorobenzamide
CID 1338265
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methylbenzamide
CID 23731964
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117211
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 743077
3-chloro-4-methyl-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)benzamide
CID 3556146

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide (CID 23959755) is N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1C.
What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide?
The InChIKey is PICFKBIQAHQFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-13-4-6-16(10-15(13)3)22(27)25-18-8-9-21-20(12-18)26-23(28-21)17-7-5-14(2)19(24)11-17/h4-12H,1-3H3,(H,25,27).
What are the key properties of N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide?
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide has a molecular weight of 390.87 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 23959755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).