(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C26H37ClN2O2 — CID 92846699

IUPAC(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C26H37ClN2O2/c1-8-22(24(30)29-18-12-13-20(27)21(28)16-18)31-23-14-11-17(25(4,5)9-2)15-19(23)26(6,7)10-3/h11-16,22H,8-10,28H2,1-7H3,(H,29,30)/t22-/m0/s1
InChIKeyRWYIWRXZUUNTMT-QFIPXVFZSA-N
MW445.05 g/mol
LogP7.09
Rot. Bonds9

About (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 92846699) has the molecular formula C26H37ClN2O2 and a molecular weight of 445.05 g/mol. Its IUPAC name is (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

Compound Name(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
PubChem CID92846699
Molecular FormulaC26H37ClN2O2
Molecular Weight445.05 g/mol
Exact Mass444.25
IUPAC Name(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C26H37ClN2O2/c1-8-22(24(30)29-18-12-13-20(27)21(28)16-18)31-23-14-11-17(25(4,5)9-2)15-19(23)26(6,7)10-3/h11-16,22H,8-10,28H2,1-7H3,(H,29,30)/t22-/m0/s1
InChIKeyRWYIWRXZUUNTMT-QFIPXVFZSA-N
XLogP7.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.05
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide
CID 139624753
N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
CID 23453552
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
N-(3-amino-4-chlorophenyl)-2-(2-methylphenoxy)butanamide
CID 46735826
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3920522
2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide
CID 20580508
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide
CID 101292230
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide
CID 21436970
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
CID 23336930
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(1,1,2,2,3,3,4-heptafluorobutylamino)-3-hydroxyphenyl]butanamide
CID 88713806

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?
The IUPAC name of (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 92846699) is (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.
What is the SMILES notation for (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?
The canonical SMILES for (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?
The InChIKey is RWYIWRXZUUNTMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37ClN2O2/c1-8-22(24(30)29-18-12-13-20(27)21(28)16-18)31-23-14-11-17(25(4,5)9-2)15-19(23)26(6,7)10-3/h11-16,22H,8-10,28H2,1-7H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 445.05 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 92846699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).