4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide

C21H23ClN2O2 — CID 175658547

IUPAC4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide
SMILESCc1cc(OCCC(C#N)C(=O)NC(C)c2ccccc2)cc(C)c1Cl
InChIInChI=1S/C21H23ClN2O2/c1-14-11-19(12-15(2)20(14)22)26-10-9-18(13-23)21(25)24-16(3)17-7-5-4-6-8-17/h4-8,11-12,16,18H,9-10H2,1-3H3,(H,24,25)
InChIKeyGTTHLBADDDKFNX-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.74
Rot. Bonds7

About 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide

4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide (PubChem CID 175658547) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide
PubChem CID175658547
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide
SMILESCc1cc(OCCC(C#N)C(=O)NC(C)c2ccccc2)cc(C)c1Cl
InChIInChI=1S/C21H23ClN2O2/c1-14-11-19(12-15(2)20(14)22)26-10-9-18(13-23)21(25)24-16(3)17-7-5-4-6-8-17/h4-8,11-12,16,18H,9-10H2,1-3H3,(H,24,25)
InChIKeyGTTHLBADDDKFNX-UHFFFAOYSA-N
XLogP4.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 734857
(2R)-2-cyano-N-[(1R)-1-phenylethyl]butanamide
CID 94010231
2-(4-chloro-3-methylphenoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 133190294
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(1S)-1-phenylpropyl]propanamide
CID 30394470
2-(4-chloro-3,5-dimethylphenoxy)-N-(1-phenylpropyl)propanamide
CID 17328049
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 92680978
3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid
CID 63074496
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-phenylpropyl)acetamide
CID 133164501
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-(4-chloro-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28567361
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide (CID 175658547) is 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide is Cc1cc(OCCC(C#N)C(=O)NC(C)c2ccccc2)cc(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide?
The InChIKey is GTTHLBADDDKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-14-11-19(12-15(2)20(14)22)26-10-9-18(13-23)21(25)24-16(3)17-7-5-4-6-8-17/h4-8,11-12,16,18H,9-10H2,1-3H3,(H,24,25).
What are the key properties of 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide?
4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide has a molecular weight of 370.88 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylphenoxy)-2-cyano-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 175658547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).