N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

C27H38N2O3 — CID 132713727

IUPACN-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C27H38N2O3/c1-7-24(26(31)28-27(4,5)6)29(19-22-11-8-10-21(3)18-22)25(30)12-9-17-32-23-15-13-20(2)14-16-23/h8,10-11,13-16,18,24H,7,9,12,17,19H2,1-6H3,(H,28,31)
InChIKeyVDJSQHJUGXXFGM-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.18
Rot. Bonds10

About N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132713727) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132713727
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C27H38N2O3/c1-7-24(26(31)28-27(4,5)6)29(19-22-11-8-10-21(3)18-22)25(30)12-9-17-32-23-15-13-20(2)14-16-23/h8,10-11,13-16,18,24H,7,9,12,17,19H2,1-6H3,(H,28,31)
InChIKeyVDJSQHJUGXXFGM-UHFFFAOYSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100672825
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132719336
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 132660505
2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132714136
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132718133
N-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132707171
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
N-tert-butyl-2-[[2-(2-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132704509
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 132616680
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125058208
2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide
CID 132676675
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623950

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 132713727) is N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is VDJSQHJUGXXFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-7-24(26(31)28-27(4,5)6)29(19-22-11-8-10-21(3)18-22)25(30)12-9-17-32-23-15-13-20(2)14-16-23/h8,10-11,13-16,18,24H,7,9,12,17,19H2,1-6H3,(H,28,31).
What are the key properties of N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 438.61 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132713727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).