(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C27H33Cl3N2O3 — CID 100573855

IUPAC(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl3N2O3/c1-2-25(27(34)31-22-7-4-3-5-8-22)32(18-19-10-11-21(29)17-24(19)30)26(33)9-6-16-35-23-14-12-20(28)13-15-23/h10-15,17,22,25H,2-9,16,18H2,1H3,(H,31,34)/t25-/m1/s1
InChIKeyPZHNJROYIUPPED-RUZDIDTESA-N
MW539.93 g/mol
LogP7.06
Rot. Bonds11

About (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100573855) has the molecular formula C27H33Cl3N2O3 and a molecular weight of 539.93 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100573855
Molecular FormulaC27H33Cl3N2O3
Molecular Weight539.93 g/mol
Exact Mass538.16
IUPAC Name(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl3N2O3/c1-2-25(27(34)31-22-7-4-3-5-8-22)32(18-19-10-11-21(29)17-24(19)30)26(33)9-6-16-35-23-14-12-20(28)13-15-23/h10-15,17,22,25H,2-9,16,18H2,1H3,(H,31,34)/t25-/m1/s1
InChIKeyPZHNJROYIUPPED-RUZDIDTESA-N
XLogP7.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.93
LogP ≤ 57.06
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

2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625179
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100573867
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560334
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625181
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 132620007
(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
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100575078
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]butanamide
CID 132618758
2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide
CID 132615589
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100569380
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598750

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100573855) is (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is PZHNJROYIUPPED-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33Cl3N2O3/c1-2-25(27(34)31-22-7-4-3-5-8-22)32(18-19-10-11-21(29)17-24(19)30)26(33)9-6-16-35-23-14-12-20(28)13-15-23/h10-15,17,22,25H,2-9,16,18H2,1H3,(H,31,34)/t25-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 539.93 g/mol, XLogP of 7.06, 11 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-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100573855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).