(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide

C25H32Cl2N2O4 — CID 100587776

IUPAC(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C25H32Cl2N2O4/c1-4-14-28-25(31)23(5-2)29(17-18-8-9-19(26)16-22(18)27)24(30)7-6-15-33-21-12-10-20(32-3)11-13-21/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKeyMWCDCEBVIBGTNK-HSZRJFAPSA-N
MW495.45 g/mol
LogP5.49
Rot. Bonds13

About (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide (PubChem CID 100587776) has the molecular formula C25H32Cl2N2O4 and a molecular weight of 495.45 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
PubChem CID100587776
Molecular FormulaC25H32Cl2N2O4
Molecular Weight495.45 g/mol
Exact Mass494.17
IUPAC Name(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C25H32Cl2N2O4/c1-4-14-28-25(31)23(5-2)29(17-18-8-9-19(26)16-22(18)27)24(30)7-6-15-33-21-12-10-20(32-3)11-13-21/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKeyMWCDCEBVIBGTNK-HSZRJFAPSA-N
XLogP5.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 132679274
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100722174
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100573867
2-[4-(4-chlorophenoxy)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132676618
2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 132679282
(2R)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722109
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132729219
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132656059
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132721138
2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625179
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100573855
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide (CID 100587776) is (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide?
The InChIKey is MWCDCEBVIBGTNK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32Cl2N2O4/c1-4-14-28-25(31)23(5-2)29(17-18-8-9-19(26)16-22(18)27)24(30)7-6-15-33-21-12-10-20(32-3)11-13-21/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,28,31)/t23-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide?
(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide has a molecular weight of 495.45 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100587776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).