(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C24H30ClFN2O3 — CID 100581522

IUPAC(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClFN2O3/c1-3-15-27-24(30)22(4-2)28(17-18-7-11-20(26)12-8-18)23(29)6-5-16-31-21-13-9-19(25)10-14-21/h7-14,22H,3-6,15-17H2,1-2H3,(H,27,30)/t22-/m1/s1
InChIKeyAOVPTWKDFDWVHY-JOCHJYFZSA-N
MW448.97 g/mol
LogP4.97
Rot. Bonds12

About (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100581522) has the molecular formula C24H30ClFN2O3 and a molecular weight of 448.97 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100581522
Molecular FormulaC24H30ClFN2O3
Molecular Weight448.97 g/mol
Exact Mass448.19
IUPAC Name(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClFN2O3/c1-3-15-27-24(30)22(4-2)28(17-18-7-11-20(26)12-8-18)23(29)6-5-16-31-21-13-9-19(25)10-14-21/h7-14,22H,3-6,15-17H2,1-2H3,(H,27,30)/t22-/m1/s1
InChIKeyAOVPTWKDFDWVHY-JOCHJYFZSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.97
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-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561518
(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100575126
2-[benzyl-[4-(4-chlorophenoxy)butanoyl]amino]-N-propylbutanamide
CID 132669168
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713138
N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 132719166
N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132714719
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986
2-[4-(4-chlorophenoxy)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132676618
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729227
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560334
(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100540964

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 100581522) is (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is AOVPTWKDFDWVHY-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30ClFN2O3/c1-3-15-27-24(30)22(4-2)28(17-18-7-11-20(26)12-8-18)23(29)6-5-16-31-21-13-9-19(25)10-14-21/h7-14,22H,3-6,15-17H2,1-2H3,(H,27,30)/t22-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 448.97 g/mol, XLogP of 4.97, 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-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100581522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).