(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C26H36N2O3 — CID 100561486

IUPAC(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C26H36N2O3/c1-5-17-27-26(30)24(6-2)28(19-22-13-9-20(3)10-14-22)25(29)8-7-18-31-23-15-11-21(4)12-16-23/h9-16,24H,5-8,17-19H2,1-4H3,(H,27,30)/t24-/m1/s1
InChIKeyHDMLNKYJIJBJOH-XMMPIXPASA-N
MW424.59 g/mol
LogP4.80
Rot. Bonds12

About (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100561486) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100561486
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C26H36N2O3/c1-5-17-27-26(30)24(6-2)28(19-22-13-9-20(3)10-14-22)25(29)8-7-18-31-23-15-11-21(4)12-16-23/h9-16,24H,5-8,17-19H2,1-4H3,(H,27,30)/t24-/m1/s1
InChIKeyHDMLNKYJIJBJOH-XMMPIXPASA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.80
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

(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561518
N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132714719
(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100540964
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
2-[butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132650769
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581522
(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100575126
2-[benzyl-[4-(4-chlorophenoxy)butanoyl]amino]-N-propylbutanamide
CID 132669168
2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide
CID 132676675
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100598727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100561486) is (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HDMLNKYJIJBJOH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36N2O3/c1-5-17-27-26(30)24(6-2)28(19-22-13-9-20(3)10-14-22)25(29)8-7-18-31-23-15-11-21(4)12-16-23/h9-16,24H,5-8,17-19H2,1-4H3,(H,27,30)/t24-/m1/s1.
What are the key properties of (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 424.59 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100561486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).