(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide

C24H30N2O3 — CID 94012360

IUPAC(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C24H30N2O3/c1-17-11-10-14-22(18(17)2)29-19(3)23(27)25-21-13-7-6-12-20(21)24(28)26-15-8-4-5-9-16-26/h6-7,10-14,19H,4-5,8-9,15-16H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyFHFQSDXGBJNINZ-IBGZPJMESA-N
MW394.52 g/mol
LogP4.73
Rot. Bonds5

About (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide

(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide (PubChem CID 94012360) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide
PubChem CID94012360
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C24H30N2O3/c1-17-11-10-14-22(18(17)2)29-19(3)23(27)25-21-13-7-6-12-20(21)24(28)26-15-8-4-5-9-16-26/h6-7,10-14,19H,4-5,8-9,15-16H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyFHFQSDXGBJNINZ-IBGZPJMESA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dimethylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 4958532
(2R)-2-(2,3-dimethylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]butanamide
CID 38004411
(2S)-2-(2-chlorophenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 40796739
2-(3-methylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 5138482
(2R)-2-(4-methylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 40796627
(2R)-2-(3-methoxyphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 28637146
N-cyclohexyl-2-[2-(2,3-dimethylphenoxy)propanoylamino]benzamide
CID 132763349
2-(4-chloro-3-methylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 2995669
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303
2-(2,6-dimethylphenoxy)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]propanamide
CID 4958548
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
(2S)-N-(2-bromophenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 891226

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide (CID 94012360) is (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide is Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1C.
What is the InChIKey of (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide?
The InChIKey is FHFQSDXGBJNINZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17-11-10-14-22(18(17)2)29-19(3)23(27)25-21-13-7-6-12-20(21)24(28)26-15-8-4-5-9-16-26/h6-7,10-14,19H,4-5,8-9,15-16H2,1-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide?
(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide has a molecular weight of 394.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide is sourced from PubChem (CID 94012360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).