2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide

C21H30N2O2 — CID 95777426

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N[C@@H](C)CCc2cccn2C)c1
InChIInChI=1S/C21H30N2O2/c1-15(2)19-11-8-16(3)13-20(19)25-14-21(24)22-17(4)9-10-18-7-6-12-23(18)5/h6-8,11-13,15,17H,9-10,14H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyRJDBIGJTQJJMDU-KRWDZBQOSA-N
MW342.48 g/mol
LogP3.97
Rot. Bonds8

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide (PubChem CID 95777426) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide
PubChem CID95777426
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N[C@@H](C)CCc2cccn2C)c1
InChIInChI=1S/C21H30N2O2/c1-15(2)19-11-8-16(3)13-20(19)25-14-21(24)22-17(4)9-10-18-7-6-12-23(18)5/h6-8,11-13,15,17H,9-10,14H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyRJDBIGJTQJJMDU-KRWDZBQOSA-N
XLogP3.97
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methyl-2-propan-2-ylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43412107
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 921036
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-methylpropyl)acetamide
CID 18823962
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-N-pentan-2-ylacetamide
CID 63651841
N-butan-2-yl-2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63639767
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(2R)-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 7581934
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenylphenyl)acetamide
CID 7929961
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-pyrrol-1-ylbenzohydrazide
CID 24517670
N-(3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 682181
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78759979
2-[2-(1-aminoethyl)-5-methylphenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 63639918

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide (CID 95777426) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide is Cc1ccc(C(C)C)c(OCC(=O)N[C@@H](C)CCc2cccn2C)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide?
The InChIKey is RJDBIGJTQJJMDU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-15(2)19-11-8-16(3)13-20(19)25-14-21(24)22-17(4)9-10-18-7-6-12-23(18)5/h6-8,11-13,15,17H,9-10,14H2,1-5H3,(H,22,24)/t17-/m0/s1.
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide?
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide has a molecular weight of 342.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]acetamide is sourced from PubChem (CID 95777426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).