N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide

C18H23N3O2 — CID 155878455

IUPACN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
SMILESCN(C)Cc1noc2c1CC(NC(=O)Cc1ccccc1)CC2
InChIInChI=1S/C18H23N3O2/c1-21(2)12-16-15-11-14(8-9-17(15)23-20-16)19-18(22)10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,22)
InChIKeyZNCKAAXKIRXZNJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.95
Rot. Bonds5

About N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide

N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide (PubChem CID 155878455) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
PubChem CID155878455
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
SMILESCN(C)Cc1noc2c1CC(NC(=O)Cc1ccccc1)CC2
InChIInChI=1S/C18H23N3O2/c1-21(2)12-16-15-11-14(8-9-17(15)23-20-16)19-18(22)10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,22)
InChIKeyZNCKAAXKIRXZNJ-UHFFFAOYSA-N
XLogP1.95
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide
CID 155871917
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methoxypropanamide
CID 155876750
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide
CID 155878118
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 155877431
3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875497
N-cyclopropyl-2-phenylacetamide
CID 5175687
5-benzamido-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155872314
N-(4-oxocyclohexyl)-2-phenylacetamide
CID 43652835
N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-2-carboxamide
CID 155870871
N-benzyl-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 20923895
N-(9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl)-2-phenylacetamide
CID 113096664
formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155878205

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide (CID 155878455) is N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide is CN(C)Cc1noc2c1CC(NC(=O)Cc1ccccc1)CC2.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide?
The InChIKey is ZNCKAAXKIRXZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-21(2)12-16-15-11-14(8-9-17(15)23-20-16)19-18(22)10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,22).
What are the key properties of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide?
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide has a molecular weight of 313.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide is sourced from PubChem (CID 155878455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).