2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide

C25H32Cl2N2O4 — CID 132679282

IUPAC2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C25H32Cl2N2O4/c1-4-14-28-25(31)23(5-2)29(17-18-8-13-21(26)22(27)16-18)24(30)7-6-15-33-20-11-9-19(32-3)10-12-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,28,31)
InChIKeyAVAKJTRWDIGLID-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.49
Rot. Bonds13

About 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide

2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide (PubChem CID 132679282) has the molecular formula C25H32Cl2N2O4 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
PubChem CID132679282
Molecular FormulaC25H32Cl2N2O4
Molecular Weight495.45 g/mol
Exact Mass494.17
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C25H32Cl2N2O4/c1-4-14-28-25(31)23(5-2)29(17-18-8-13-21(26)22(27)16-18)24(30)7-6-15-33-20-11-9-19(32-3)10-12-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,28,31)
InChIKeyAVAKJTRWDIGLID-UHFFFAOYSA-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

N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507842
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507834
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100731852
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729227
2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide
CID 132676675
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 132679274
(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 100587776
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132947097
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100588328
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide (CID 132679282) is 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide?
The InChIKey is AVAKJTRWDIGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O4/c1-4-14-28-25(31)23(5-2)29(17-18-8-13-21(26)22(27)16-18)24(30)7-6-15-33-20-11-9-19(32-3)10-12-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,28,31).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide?
2-[(3,4-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 2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132679282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).