N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide

C23H31ClN2O2 — CID 58764754

IUPACN-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC)c2)c(C)c1
InChIInChI=1S/C23H31ClN2O2/c1-6-23(3,4)17-9-12-21(16(2)14-17)28-13-7-8-22(27)26-18-10-11-19(24)20(15-18)25-5/h9-12,14-15,25H,6-8,13H2,1-5H3,(H,26,27)
InChIKeyBFOGEDPAPJJADI-UHFFFAOYSA-N
MW402.97 g/mol
LogP6.18
Rot. Bonds9

About N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide

N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 58764754) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide
PubChem CID58764754
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC NameN-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC)c2)c(C)c1
InChIInChI=1S/C23H31ClN2O2/c1-6-23(3,4)17-9-12-21(16(2)14-17)28-13-7-8-22(27)26-18-10-11-19(24)20(15-18)25-5/h9-12,14-15,25H,6-8,13H2,1-5H3,(H,26,27)
InChIKeyBFOGEDPAPJJADI-UHFFFAOYSA-N
XLogP6.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide
CID 54137044
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
4-(4-tert-butylphenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 19173834
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 20559200
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
CID 2072091
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
2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 20717516
4-(4-chloro-2-methylphenoxy)-N-(4-phenyldiazenylphenyl)butanamide
CID 4640199
N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 21436968

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide?
The IUPAC name of N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide (CID 58764754) is N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide.
What is the SMILES notation for N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide?
The canonical SMILES for N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC)c2)c(C)c1.
What is the InChIKey of N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide?
The InChIKey is BFOGEDPAPJJADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-6-23(3,4)17-9-12-21(16(2)14-17)28-13-7-8-22(27)26-18-10-11-19(24)20(15-18)25-5/h9-12,14-15,25H,6-8,13H2,1-5H3,(H,26,27).
What are the key properties of N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide?
N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 402.97 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 58764754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).