N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide

C21H22ClN3O3 — CID 121109465

IUPACN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCC1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H22ClN3O3/c22-16-5-7-17(8-6-16)27-14-20(26)23-13-15-9-11-25(12-10-15)21-24-18-3-1-2-4-19(18)28-21/h1-8,15H,9-14H2,(H,23,26)
InChIKeyCNOSXQNPVSLQJE-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.89
Rot. Bonds6

About N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 121109465) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide
PubChem CID121109465
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCC1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H22ClN3O3/c22-16-5-7-17(8-6-16)27-14-20(26)23-13-15-9-11-25(12-10-15)21-24-18-3-1-2-4-19(18)28-21/h1-8,15H,9-14H2,(H,23,26)
InChIKeyCNOSXQNPVSLQJE-UHFFFAOYSA-N
XLogP3.89
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-methylphenoxy)acetamide
CID 121109431
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121108011
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 121109471
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 131893638
1-(1,3-benzoxazol-2-yl)-N'-[2-(4-chlorophenyl)acetyl]piperidine-4-carbohydrazide
CID 46698256
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
CID 121109546
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-propan-2-ylurea
CID 121109518
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 100676870

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide (CID 121109465) is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)NCC1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is CNOSXQNPVSLQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-16-5-7-17(8-6-16)27-14-20(26)23-13-15-9-11-25(12-10-15)21-24-18-3-1-2-4-19(18)28-21/h1-8,15H,9-14H2,(H,23,26).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide?
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 399.88 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 121109465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).