N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C26H36N2O3 — CID 132709977

IUPACN-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C26H36N2O3/c1-6-8-13-27-26(30)24(7-2)28(17-22-12-10-9-11-21(22)5)25(29)18-31-23-15-19(3)14-20(4)16-23/h9-12,14-16,24H,6-8,13,17-18H2,1-5H3,(H,27,30)
InChIKeyNKTLZOMQBOCDPG-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.71
Rot. Bonds11

About N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132709977) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132709977
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC NameN-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C26H36N2O3/c1-6-8-13-27-26(30)24(7-2)28(17-22-12-10-9-11-21(22)5)25(29)18-31-23-15-19(3)14-20(4)16-23/h9-12,14-16,24H,6-8,13,17-18H2,1-5H3,(H,27,30)
InChIKeyNKTLZOMQBOCDPG-UHFFFAOYSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.71
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

N-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132709971
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132711761
N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132717662
(2R)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549597
(2S)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549604
2-[(2-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 132657546
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100568370
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132711000
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548047
2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152620
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151676
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711777

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132709977) is N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is NKTLZOMQBOCDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-6-8-13-27-26(30)24(7-2)28(17-22-12-10-9-11-21(22)5)25(29)18-31-23-15-19(3)14-20(4)16-23/h9-12,14-16,24H,6-8,13,17-18H2,1-5H3,(H,27,30).
What are the key properties of N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 424.59 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132709977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).