N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide

C20H30N2O4 — CID 110164350

IUPACN-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCc1cccc(C)c1OCC(=O)N1CC[C@H](NC(=O)C(C)C)[C@@H](O)CC1
InChIInChI=1S/C20H30N2O4/c1-13(2)20(25)21-16-8-10-22(11-9-17(16)23)18(24)12-26-19-14(3)6-5-7-15(19)4/h5-7,13,16-17,23H,8-12H2,1-4H3,(H,21,25)/t16-,17-/m0/s1
InChIKeyBFRWRYRYKAJTML-IRXDYDNUSA-N
MW362.47 g/mol
LogP1.81
Rot. Bonds5

About N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide

N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide (PubChem CID 110164350) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
PubChem CID110164350
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC NameN-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCc1cccc(C)c1OCC(=O)N1CC[C@H](NC(=O)C(C)C)[C@@H](O)CC1
InChIInChI=1S/C20H30N2O4/c1-13(2)20(25)21-16-8-10-22(11-9-17(16)23)18(24)12-26-19-14(3)6-5-7-15(19)4/h5-7,13,16-17,23H,8-12H2,1-4H3,(H,21,25)/t16-,17-/m0/s1
InChIKeyBFRWRYRYKAJTML-IRXDYDNUSA-N
XLogP1.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylphenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39363116
2-methyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108558496
N-cyclopropyl-2-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]propanamide
CID 51299605
1-(4-aminopiperidin-1-yl)-2-(2,6-dimethylphenoxy)ethanone;hydrochloride
CID 119376715
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156670
2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 46445731
2-(2,6-dimethylphenoxy)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 27876650
2-(2,6-dimethylphenoxy)-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55956198
2-[2-(2-aminopropyl)-6-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 115958026
2-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565064
N-benzyl-1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-4-carboxamide
CID 26456516
2-[2-(ethylaminomethyl)-6-methylphenoxy]-1-morpholin-4-ylethanone
CID 115952712

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide (CID 110164350) is N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide is Cc1cccc(C)c1OCC(=O)N1CC[C@H](NC(=O)C(C)C)[C@@H](O)CC1.
What is the InChIKey of N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The InChIKey is BFRWRYRYKAJTML-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-13(2)20(25)21-16-8-10-22(11-9-17(16)23)18(24)12-26-19-14(3)6-5-7-15(19)4/h5-7,13,16-17,23H,8-12H2,1-4H3,(H,21,25)/t16-,17-/m0/s1.
What are the key properties of N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide has a molecular weight of 362.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110164350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).