2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide

C22H26N2O3 — CID 94019550

IUPAC2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cc(C)ccc1C
InChIInChI=1S/C22H26N2O3/c1-5-13-23-21(25)17-9-7-8-10-18(17)24-22(26)19(6-2)27-20-14-15(3)11-12-16(20)4/h5,7-12,14,19H,1,6,13H2,2-4H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyXGYXNWCQBVVUML-IBGZPJMESA-N
MW366.46 g/mol
LogP4.02
Rot. Bonds8

About 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide

2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide (PubChem CID 94019550) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide
PubChem CID94019550
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cc(C)ccc1C
InChIInChI=1S/C22H26N2O3/c1-5-13-23-21(25)17-9-7-8-10-18(17)24-22(26)19(6-2)27-20-14-15(3)11-12-16(20)4/h5,7-12,14,19H,1,6,13H2,2-4H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyXGYXNWCQBVVUML-IBGZPJMESA-N
XLogP4.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methylphenoxy)butanoylamino]-N-prop-2-enylbenzamide
CID 4928581
2-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzamide
CID 94020116
2-[2-(2,5-dimethylphenoxy)butanoylamino]benzamide
CID 46772808
2-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 94012214
(2S)-2-(2,5-dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 28570801
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
N-prop-2-enyl-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzamide
CID 133201842
3-[2-(2,5-dimethylphenoxy)butanoylamino]-2-methylbenzamide
CID 53284293
N-(2-methoxyethyl)-2-[2-(2-methylphenoxy)butanoylamino]benzamide
CID 17150336
ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 92674298
(2R)-2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 28635073
(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide
CID 99949902

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide (CID 94019550) is 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cc(C)ccc1C.
What is the InChIKey of 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide?
The InChIKey is XGYXNWCQBVVUML-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-5-13-23-21(25)17-9-7-8-10-18(17)24-22(26)19(6-2)27-20-14-15(3)11-12-16(20)4/h5,7-12,14,19H,1,6,13H2,2-4H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide?
2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide has a molecular weight of 366.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 94019550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).