(2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide

C22H23N3O3 — CID 100627691

IUPAC(2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide
SMILESCc1cccc2oc(CCNC(=O)[C@@H](Oc3ccccc3C#N)C(C)C)nc12
InChIInChI=1S/C22H23N3O3/c1-14(2)21(28-17-9-5-4-8-16(17)13-23)22(26)24-12-11-19-25-20-15(3)7-6-10-18(20)27-19/h4-10,14,21H,11-12H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyNAIOQSWRJIQUMR-NRFANRHFSA-N
MW377.44 g/mol
LogP3.77
Rot. Bonds7

About (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide

(2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide (PubChem CID 100627691) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide
PubChem CID100627691
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide
SMILESCc1cccc2oc(CCNC(=O)[C@@H](Oc3ccccc3C#N)C(C)C)nc12
InChIInChI=1S/C22H23N3O3/c1-14(2)21(28-17-9-5-4-8-16(17)13-23)22(26)24-12-11-19-25-20-15(3)7-6-10-18(20)27-19/h4-10,14,21H,11-12H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyNAIOQSWRJIQUMR-NRFANRHFSA-N
XLogP3.77
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]propanamide
CID 119335823
2-(2-cyanophenoxy)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbutanamide
CID 55930035
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55940464
2-(2-cyanophenoxy)-3-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 87040479
4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
CID 55940470
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
1-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119805023
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55960042
2-[ethylsulfonyl(methyl)amino]-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]acetamide
CID 100638472
2-(2-cyanophenoxy)-3-methyl-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 55939515
2-(2-methoxyethylamino)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]acetamide
CID 119805097
cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
CID 100746043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide?
The IUPAC name of (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide (CID 100627691) is (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide is Cc1cccc2oc(CCNC(=O)[C@@H](Oc3ccccc3C#N)C(C)C)nc12.
What is the InChIKey of (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide?
The InChIKey is NAIOQSWRJIQUMR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14(2)21(28-17-9-5-4-8-16(17)13-23)22(26)24-12-11-19-25-20-15(3)7-6-10-18(20)27-19/h4-10,14,21H,11-12H2,1-3H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide?
(2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide has a molecular weight of 377.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 100627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).