3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide

C21H33N3O3 — CID 70779342

IUPAC3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCN2CCOCC(O)(CN3CCCC3)C2)cc1
InChIInChI=1S/C21H33N3O3/c1-18-4-6-19(7-5-18)14-22-20(25)8-11-24-12-13-27-17-21(26,16-24)15-23-9-2-3-10-23/h4-7,26H,2-3,8-17H2,1H3,(H,22,25)
InChIKeyYJKQEXBWLHYZLL-UHFFFAOYSA-N
MW375.51 g/mol
LogP1.16
Rot. Bonds7

About 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide

3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 70779342) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID70779342
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCN2CCOCC(O)(CN3CCCC3)C2)cc1
InChIInChI=1S/C21H33N3O3/c1-18-4-6-19(7-5-18)14-22-20(25)8-11-24-12-13-27-17-21(26,16-24)15-23-9-2-3-10-23/h4-7,26H,2-3,8-17H2,1H3,(H,22,25)
InChIKeyYJKQEXBWLHYZLL-UHFFFAOYSA-N
XLogP1.16
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948175
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
CID 109019797
1-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ylethyl)urea
CID 33427522
N-[(4-methylphenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 9473849
N-[(4-methylphenyl)methyl]-3-[(2R)-2-(trifluoromethyl)morpholin-4-yl]propanamide
CID 95554541
N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpropanamide
CID 110688285
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
N-[(4-methylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanamide
CID 108943434
3-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948174
2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 70743116
3-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8545586

Frequently Asked Questions

What is the IUPAC name of 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide (CID 70779342) is 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCN2CCOCC(O)(CN3CCCC3)C2)cc1.
What is the InChIKey of 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is YJKQEXBWLHYZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-18-4-6-19(7-5-18)14-22-20(25)8-11-24-12-13-27-17-21(26,16-24)15-23-9-2-3-10-23/h4-7,26H,2-3,8-17H2,1H3,(H,22,25).
What are the key properties of 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide?
3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 375.51 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 70779342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).