N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide

C33H47ClN2O4 — CID 20559200

IUPACN-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C33H47ClN2O4/c1-10-32(6,7)22-17-18-26(25(20-22)33(8,9)11-2)40-19-13-16-27(37)35-23-14-12-15-24(21-23)36-30(39)28(34)29(38)31(3,4)5/h12,14-15,17-18,20-21,28H,10-11,13,16,19H2,1-9H3,(H,35,37)(H,36,39)
InChIKeyVMDPSRURZHYCDX-UHFFFAOYSA-N
MW571.20 g/mol
LogP8.02
Rot. Bonds13

About N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide

N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide (PubChem CID 20559200) has the molecular formula C33H47ClN2O4 and a molecular weight of 571.20 g/mol. Its IUPAC name is N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
PubChem CID20559200
Molecular FormulaC33H47ClN2O4
Molecular Weight571.20 g/mol
Exact Mass570.32
IUPAC NameN-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C33H47ClN2O4/c1-10-32(6,7)22-17-18-26(25(20-22)33(8,9)11-2)40-19-13-16-27(37)35-23-14-12-15-24(21-23)36-30(39)28(34)29(38)31(3,4)5/h12,14-15,17-18,20-21,28H,10-11,13,16,19H2,1-9H3,(H,35,37)(H,36,39)
InChIKeyVMDPSRURZHYCDX-UHFFFAOYSA-N
XLogP8.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.20
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 7072431
4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
CID 21436954
N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 88752777
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide
CID 20553342
N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 4098330
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide
CID 21435727
N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide
CID 58613083
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 58764754
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea
CID 19650300
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide (CID 20559200) is N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1.
What is the InChIKey of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide?
The InChIKey is VMDPSRURZHYCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN2O4/c1-10-32(6,7)22-17-18-26(25(20-22)33(8,9)11-2)40-19-13-16-27(37)35-23-14-12-15-24(21-23)36-30(39)28(34)29(38)31(3,4)5/h12,14-15,17-18,20-21,28H,10-11,13,16,19H2,1-9H3,(H,35,37)(H,36,39).
What are the key properties of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide?
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide has a molecular weight of 571.20 g/mol, XLogP of 8.02, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 20559200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).