2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C27H33Cl3N2O3 — CID 132625181

IUPAC2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl3N2O3/c1-2-25(27(34)31-21-7-4-3-5-8-21)32(18-19-10-15-23(29)24(30)17-19)26(33)9-6-16-35-22-13-11-20(28)12-14-22/h10-15,17,21,25H,2-9,16,18H2,1H3,(H,31,34)
InChIKeyQXFQNSPHLNEECM-UHFFFAOYSA-N
MW539.93 g/mol
LogP7.06
Rot. Bonds11

About 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132625181) has the molecular formula C27H33Cl3N2O3 and a molecular weight of 539.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132625181
Molecular FormulaC27H33Cl3N2O3
Molecular Weight539.93 g/mol
Exact Mass538.16
IUPAC Name2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl3N2O3/c1-2-25(27(34)31-21-7-4-3-5-8-21)32(18-19-10-15-23(29)24(30)17-19)26(33)9-6-16-35-22-13-11-20(28)12-14-22/h10-15,17,21,25H,2-9,16,18H2,1H3,(H,31,34)
InChIKeyQXFQNSPHLNEECM-UHFFFAOYSA-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

(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560334
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598750
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 133254022
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132617662
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132947097
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729227
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-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132618806
2-[butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132763541
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100653948

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132625181) is 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is QXFQNSPHLNEECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl3N2O3/c1-2-25(27(34)31-21-7-4-3-5-8-21)32(18-19-10-15-23(29)24(30)17-19)26(33)9-6-16-35-22-13-11-20(28)12-14-22/h10-15,17,21,25H,2-9,16,18H2,1H3,(H,31,34).
What are the key properties of 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-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 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132625181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).