N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide

C29H29N3O3 — CID 20971770

IUPACN-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
SMILESCc1ccccc1CNC(=O)CC1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1
InChIInChI=1S/C29H29N3O3/c1-20-7-5-6-10-24(20)19-30-27(33)17-21-13-15-32(16-14-21)29(34)23-11-12-25-26(18-23)35-28(31-25)22-8-3-2-4-9-22/h2-12,18,21H,13-17,19H2,1H3,(H,30,33)
InChIKeyDRGQTRXFRIHSGC-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.36
Rot. Bonds6

About N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide

N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide (PubChem CID 20971770) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
PubChem CID20971770
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC NameN-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
SMILESCc1ccccc1CNC(=O)CC1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1
InChIInChI=1S/C29H29N3O3/c1-20-7-5-6-10-24(20)19-30-27(33)17-21-13-15-32(16-14-21)29(34)23-11-12-25-26(18-23)35-28(31-25)22-8-3-2-4-9-22/h2-12,18,21H,13-17,19H2,1H3,(H,30,33)
InChIKeyDRGQTRXFRIHSGC-UHFFFAOYSA-N
XLogP5.36
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 53103561
N-[(4-methoxyphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 46378839
N-[[(2R)-oxolan-2-yl]methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 92503911
N-(oxolan-2-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 20971754
N-cycloheptyl-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 20971739
N-[2-(furan-2-yl)ethyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 20971769
N-(furan-2-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103370
N-[(4-chlorophenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103367
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103374
N-[1-(furan-2-yl)propan-2-yl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 46378843
(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide
CID 92503917
N-[(5-methylfuran-2-yl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103553

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide (CID 20971770) is N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide is Cc1ccccc1CNC(=O)CC1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is DRGQTRXFRIHSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-20-7-5-6-10-24(20)19-30-27(33)17-21-13-15-32(16-14-21)29(34)23-11-12-25-26(18-23)35-28(31-25)22-8-3-2-4-9-22/h2-12,18,21H,13-17,19H2,1H3,(H,30,33).
What are the key properties of N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide?
N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 467.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 20971770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).