(4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide

C25H31Cl3N2O — CID 89390511

IUPAC(4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide
SMILESCCCCCCCNC(=O)/C(C[C@@H](Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1)=N\C
InChIInChI=1S/C25H31Cl3N2O/c1-3-4-5-6-7-14-30-25(31)24(29-2)16-20(18-8-11-21(26)12-9-18)15-19-10-13-22(27)17-23(19)28/h8-13,17,20H,3-7,14-16H2,1-2H3,(H,30,31)/b29-24-/t20-/m1/s1
InChIKeyXZWCVESVNYXLRR-LXMSKGSXSA-N
MW481.90 g/mol
LogP7.52
Rot. Bonds12

About (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide

(4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide (PubChem CID 89390511) has the molecular formula C25H31Cl3N2O and a molecular weight of 481.90 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide
PubChem CID89390511
Molecular FormulaC25H31Cl3N2O
Molecular Weight481.90 g/mol
Exact Mass480.15
IUPAC Name(4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide
SMILESCCCCCCCNC(=O)/C(C[C@@H](Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1)=N\C
InChIInChI=1S/C25H31Cl3N2O/c1-3-4-5-6-7-14-30-25(31)24(29-2)16-20(18-8-11-21(26)12-9-18)15-19-10-13-22(27)17-23(19)28/h8-13,17,20H,3-7,14-16H2,1-2H3,(H,30,31)/b29-24-/t20-/m1/s1
InChIKeyXZWCVESVNYXLRR-LXMSKGSXSA-N
XLogP7.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-Chlorophenyl)-4-(4-chlorophenyl)pyrrolidin-2-one
CID 21539375
(2E)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589381
2,2-Bis-(2-chloro-phenyl)-N-[3-(2,6-dimethyl-piperidin-1-yl)-propyl]-acetamide
CID 10048481
2,2-Bis-(4-chloro-phenyl)-N-[3-(2,6-dimethyl-piperidin-1-yl)-propyl]-acetamide
CID 10455544
(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 155528027
N-[2-(2,4-dichlorophenyl)ethyl]-2-oxo-5-phenylpentanamide
CID 156018150
N-[(4-chlorophenyl)methyl]-3-phenylbutanamide
CID 2915274
N-[2-(4-chlorophenyl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 2354685
N-[2-(2,4-dichlorophenyl)ethyl]-2-phenylacetamide
CID 2713411
3-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]-3-phenylpropanamide
CID 4884565
4-(2-Chlorophenyl)-3-(4-chlorophenyl)pyrrolidin-2-one
CID 72202718
3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-N'-hydroxypentanediamide
CID 76317330

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide?
The IUPAC name of (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide (CID 89390511) is (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide is CCCCCCCNC(=O)/C(C[C@@H](Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1)=N\C.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide?
The InChIKey is XZWCVESVNYXLRR-LXMSKGSXSA-N. The full InChI is InChI=1S/C25H31Cl3N2O/c1-3-4-5-6-7-14-30-25(31)24(29-2)16-20(18-8-11-21(26)12-9-18)15-19-10-13-22(27)17-23(19)28/h8-13,17,20H,3-7,14-16H2,1-2H3,(H,30,31)/b29-24-/t20-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide?
(4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide has a molecular weight of 481.90 g/mol, XLogP of 7.52, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-heptyl-2-methyliminopentanamide is sourced from PubChem (CID 89390511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).