(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide

C24H30N2O3 — CID 92947905

IUPAC(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C24H30N2O3/c1-3-22(29-19-12-10-11-18(2)17-19)23(27)25-21-14-7-6-13-20(21)24(28)26-15-8-4-5-9-16-26/h6-7,10-14,17,22H,3-5,8-9,15-16H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyCGZZXHAZCMYJDM-QFIPXVFZSA-N
MW394.52 g/mol
LogP4.81
Rot. Bonds6

About (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide

(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide (PubChem CID 92947905) 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-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide
PubChem CID92947905
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C24H30N2O3/c1-3-22(29-19-12-10-11-18(2)17-19)23(27)25-21-14-7-6-13-20(21)24(28)26-15-8-4-5-9-16-26/h6-7,10-14,17,22H,3-5,8-9,15-16H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyCGZZXHAZCMYJDM-QFIPXVFZSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]butanamide
CID 4928588
2-(3-methoxyphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]butanamide
CID 46764443
(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methoxyphenoxy)butanamide
CID 28632970
(2R)-2-naphthalen-2-yloxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 28633196
(2S)-2-naphthalen-2-yloxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 28633197
2-(3-methylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 5138482
(2R)-2-(2,3-dimethylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]butanamide
CID 38004411
(2R)-2-naphthalen-1-yloxy-N-[2-(piperidine-1-carbonyl)phenyl]butanamide
CID 92682982
ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 92676557
(2R)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2-fluorophenoxy)butanamide
CID 40747464
2-(3-methoxyphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]butanamide
CID 53284266
(2R)-2-(3-methoxyphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]butanamide
CID 92672077

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide (CID 92947905) is (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide?
The InChIKey is CGZZXHAZCMYJDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-22(29-19-12-10-11-18(2)17-19)23(27)25-21-14-7-6-13-20(21)24(28)26-15-8-4-5-9-16-26/h6-7,10-14,17,22H,3-5,8-9,15-16H2,1-2H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide?
(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide has a molecular weight of 394.52 g/mol, XLogP of 4.81, 6 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-(3-methylphenoxy)butanamide is sourced from PubChem (CID 92947905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).