2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide

C27H38N2O3 — CID 129457016

IUPAC2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide
SMILESCc1ccc(OC[C@]2(O)CCCN(CC(=O)NC(C)(C)Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C27H38N2O3/c1-21-11-12-24(22(2)17-21)32-20-27(31)13-8-15-29(16-14-27)19-25(30)28-26(3,4)18-23-9-6-5-7-10-23/h5-7,9-12,17,31H,8,13-16,18-20H2,1-4H3,(H,28,30)/t27-/m0/s1
InChIKeyNVWQRRNMHLLGHE-MHZLTWQESA-N
MW438.61 g/mol
LogP4.04
Rot. Bonds8

About 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide

2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide (PubChem CID 129457016) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide
PubChem CID129457016
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide
SMILESCc1ccc(OC[C@]2(O)CCCN(CC(=O)NC(C)(C)Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C27H38N2O3/c1-21-11-12-24(22(2)17-21)32-20-27(31)13-8-15-29(16-14-27)19-25(30)28-26(3,4)18-23-9-6-5-7-10-23/h5-7,9-12,17,31H,8,13-16,18-20H2,1-4H3,(H,28,30)/t27-/m0/s1
InChIKeyNVWQRRNMHLLGHE-MHZLTWQESA-N
XLogP4.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 132766405
4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol
CID 132764990
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132767721
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 155993036
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(2-phenylethyl)acetamide
CID 155991932
1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one
CID 132768803
N,N,4-trimethyl-2-[1-[2-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]pyrimidine-5-carboxamide
CID 92640331
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132768033
1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopentan-1-ol
CID 65213115
2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 129454842
1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132769266

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide?
The IUPAC name of 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide (CID 129457016) is 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide.
What is the SMILES notation for 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide?
The canonical SMILES for 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide is Cc1ccc(OC[C@]2(O)CCCN(CC(=O)NC(C)(C)Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide?
The InChIKey is NVWQRRNMHLLGHE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H38N2O3/c1-21-11-12-24(22(2)17-21)32-20-27(31)13-8-15-29(16-14-27)19-25(30)28-26(3,4)18-23-9-6-5-7-10-23/h5-7,9-12,17,31H,8,13-16,18-20H2,1-4H3,(H,28,30)/t27-/m0/s1.
What are the key properties of 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide?
2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide has a molecular weight of 438.61 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide is sourced from PubChem (CID 129457016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).