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

C19H19ClN2O2 — CID 54857895

IUPACN-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C19H19ClN2O2/c1-12(2)9-18(23)21-15-6-3-13(4-7-15)10-19-22-16-11-14(20)5-8-17(16)24-19/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)
InChIKeyYPJZYXKTWXZNEJ-UHFFFAOYSA-N
MW342.83 g/mol
LogP5.06
Rot. Bonds5

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

N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide (PubChem CID 54857895) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
PubChem CID54857895
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC NameN-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C19H19ClN2O2/c1-12(2)9-18(23)21-15-6-3-13(4-7-15)10-19-22-16-11-14(20)5-8-17(16)24-19/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)
InChIKeyYPJZYXKTWXZNEJ-UHFFFAOYSA-N
XLogP5.06
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858538
(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858944
2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858696
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylacetamide
CID 3013306
3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 54858521
2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide
CID 3013304
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-(4-fluorophenyl)acetamide
CID 3013305
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide
CID 16729603
N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]butanamide
CID 54857866
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]pyridine-3-carboxamide
CID 54858852
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide
CID 54859557
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 54858481

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide (CID 54857895) is N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide?
The InChIKey is YPJZYXKTWXZNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-12(2)9-18(23)21-15-6-3-13(4-7-15)10-19-22-16-11-14(20)5-8-17(16)24-19/h3-8,11-12H,9-10H2,1-2H3,(H,21,23).
What are the key properties of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide?
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide has a molecular weight of 342.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 54857895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).