(2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C21H25NO2 — CID 28636781

IUPAC(2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H25NO2/c1-3-20(24-17-11-6-8-15(2)14-17)21(23)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-6,8-9,11-12,14,19-20H,3,7,10,13H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyMJFVTAUYCLLVRV-PMACEKPBSA-N
MW323.44 g/mol
LogP4.35
Rot. Bonds5

About (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

(2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 28636781) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID28636781
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H25NO2/c1-3-20(24-17-11-6-8-15(2)14-17)21(23)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-6,8-9,11-12,14,19-20H,3,7,10,13H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyMJFVTAUYCLLVRV-PMACEKPBSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 28636778
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133161744
(2S)-2-(4-chlorophenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 99131719
(2S)-2-(3-methylphenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 95119203
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133170735
2-(2,5-dimethylphenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 43907918
2-(3,5-dimethylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2554404
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 92672083
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 125044262
ethyl 2-[[5-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoate
CID 64670120
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
(2R)-2-[2-methyl-4-(4-methylphenyl)phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2447879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 28636781) is (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CC[C@H](Oc1cccc(C)c1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is MJFVTAUYCLLVRV-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-20(24-17-11-6-8-15(2)14-17)21(23)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-6,8-9,11-12,14,19-20H,3,7,10,13H2,1-2H3,(H,22,23)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 323.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 28636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).