N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide

C23H32N2O3 — CID 166397440

IUPACN-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(CC(=O)NCC2CCN2C(=O)C23CCCCC2OCC3)c1
InChIInChI=1S/C23H32N2O3/c1-16-11-17(2)13-18(12-16)14-21(26)24-15-19-6-9-25(19)22(27)23-7-4-3-5-20(23)28-10-8-23/h11-13,19-20H,3-10,14-15H2,1-2H3,(H,24,26)
InChIKeyDLEFFRCIWLMYEU-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.91
Rot. Bonds5

About N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide

N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide (PubChem CID 166397440) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide
PubChem CID166397440
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC NameN-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(CC(=O)NCC2CCN2C(=O)C23CCCCC2OCC3)c1
InChIInChI=1S/C23H32N2O3/c1-16-11-17(2)13-18(12-16)14-21(26)24-15-19-6-9-25(19)22(27)23-7-4-3-5-20(23)28-10-8-23/h11-13,19-20H,3-10,14-15H2,1-2H3,(H,24,26)
InChIKeyDLEFFRCIWLMYEU-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide with MolForge

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Related Compounds

ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
CID 125042073
N-[[1-(bicyclo[4.1.0]heptane-1-carbonyl)pyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 154874096
3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581429
[2-(methylaminomethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 63249167
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
3-amino-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579244
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 95271990
[(2R)-1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methylurea
CID 95298468
2-(4-methylphenyl)-N-[[4-[2-(4-methylphenyl)acetyl]thiomorpholin-3-yl]methyl]acetamide
CID 75440848
(2S)-N-[[(2S)-8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide
CID 42369914
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
N-[1-[(3-methylphenyl)methyl]cyclopropyl]-3-(1-methylpiperidin-2-yl)propanamide
CID 72877829

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide?
The IUPAC name of N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide (CID 166397440) is N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(CC(=O)NCC2CCN2C(=O)C23CCCCC2OCC3)c1.
What is the InChIKey of N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide?
The InChIKey is DLEFFRCIWLMYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-16-11-17(2)13-18(12-16)14-21(26)24-15-19-6-9-25(19)22(27)23-7-4-3-5-20(23)28-10-8-23/h11-13,19-20H,3-10,14-15H2,1-2H3,(H,24,26).
What are the key properties of N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide?
N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide has a molecular weight of 384.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 166397440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).