(2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C20H22N2O4 — CID 35888292

IUPAC(2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCc1cccc(OCCCNC(=O)[C@H](C)n2c(=O)oc3ccccc32)c1
InChIInChI=1S/C20H22N2O4/c1-14-7-5-8-16(13-14)25-12-6-11-21-19(23)15(2)22-17-9-3-4-10-18(17)26-20(22)24/h3-5,7-10,13,15H,6,11-12H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyMEDOSHNJHYDKPG-HNNXBMFYSA-N
MW354.41 g/mol
LogP3.05
Rot. Bonds7

About (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

(2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 35888292) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID35888292
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCc1cccc(OCCCNC(=O)[C@H](C)n2c(=O)oc3ccccc32)c1
InChIInChI=1S/C20H22N2O4/c1-14-7-5-8-16(13-14)25-12-6-11-21-19(23)15(2)22-17-9-3-4-10-18(17)26-20(22)24/h3-5,7-10,13,15H,6,11-12H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyMEDOSHNJHYDKPG-HNNXBMFYSA-N
XLogP3.05
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18144038
(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 95165771
3-methyl-N-[3-(3-methylphenoxy)propyl]-1-benzofuran-2-carboxamide
CID 27040449
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
(2R)-2-(carbamoylamino)-3-methyl-N-[3-(3-methylphenoxy)propyl]butanamide
CID 35888216
N'-[2-(3-methylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 27845184
2-(4-methyl-2-oxo-1-pyridinyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 71968867
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 111750443
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 94453898
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 119059181
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324
(2R)-N-[2-(3-methylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 30369620

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 35888292) is (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide is Cc1cccc(OCCCNC(=O)[C@H](C)n2c(=O)oc3ccccc32)c1.
What is the InChIKey of (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is MEDOSHNJHYDKPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-7-5-8-16(13-14)25-12-6-11-21-19(23)15(2)22-17-9-3-4-10-18(17)26-20(22)24/h3-5,7-10,13,15H,6,11-12H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
(2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 354.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3-methylphenoxy)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 35888292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).