(2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

C23H31N3O3 — CID 100629956

IUPAC(2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCCNC(=O)N(C)c1cccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C23H31N3O3/c1-7-24-23(28)26(6)19-10-8-9-18(14-19)25-22(27)17(5)29-21-13-16(4)11-12-20(21)15(2)3/h8-15,17H,7H2,1-6H3,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyMMYZBLYWQHDUNH-KRWDZBQOSA-N
MW397.52 g/mol
LogP4.69
Rot. Bonds7

About (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

(2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (PubChem CID 100629956) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
PubChem CID100629956
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCCNC(=O)N(C)c1cccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C23H31N3O3/c1-7-24-23(28)26(6)19-10-8-9-18(14-19)25-22(27)17(5)29-21-13-16(4)11-12-20(21)15(2)3/h8-15,17H,7H2,1-6H3,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyMMYZBLYWQHDUNH-KRWDZBQOSA-N
XLogP4.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-methoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 95310662
3-[2-(2,5-dimethylphenoxy)propanoylamino]-N-methyl-N-phenylbenzamide
CID 17227809
N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 55878338
N-cyclopropyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzamide
CID 55792744
N-(3,4-difluorophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133219312
ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
CID 133162806
N-(2-ethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134012633
(2S)-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-phenylpropanamide
CID 94840107
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 100558876
N-[4-(cyanomethyl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133261993
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166790

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The IUPAC name of (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (CID 100629956) is (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is CCNC(=O)N(C)c1cccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c1.
What is the InChIKey of (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The InChIKey is MMYZBLYWQHDUNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-7-24-23(28)26(6)19-10-8-9-18(14-19)25-22(27)17(5)29-21-13-16(4)11-12-20(21)15(2)3/h8-15,17H,7H2,1-6H3,(H,24,28)(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
(2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide has a molecular weight of 397.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 100629956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).