N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide

C25H29Cl2IN2O3 — CID 132636157

IUPACN-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C25H29Cl2IN2O3/c1-2-23(25(32)29-19-6-4-3-5-7-19)30(15-17-8-13-21(26)22(27)14-17)24(31)16-33-20-11-9-18(28)10-12-20/h8-14,19,23H,2-7,15-16H2,1H3,(H,29,32)
InChIKeyZKJYPQFGUDZMND-UHFFFAOYSA-N
MW603.33 g/mol
LogP6.23
Rot. Bonds9

About N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide (PubChem CID 132636157) has the molecular formula C25H29Cl2IN2O3 and a molecular weight of 603.33 g/mol. Its IUPAC name is N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
PubChem CID132636157
Molecular FormulaC25H29Cl2IN2O3
Molecular Weight603.33 g/mol
Exact Mass602.06
IUPAC NameN-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C25H29Cl2IN2O3/c1-2-23(25(32)29-19-6-4-3-5-7-19)30(15-17-8-13-21(26)22(27)14-17)24(31)16-33-20-11-9-18(28)10-12-20/h8-14,19,23H,2-7,15-16H2,1H3,(H,29,32)
InChIKeyZKJYPQFGUDZMND-UHFFFAOYSA-N
XLogP6.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.33
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132620900
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100733835
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100575078
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
CID 100576031
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625181
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547444
2-[butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132763541
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 100501111
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide
CID 100586923
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132621982
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132623087

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide (CID 132636157) is N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The InChIKey is ZKJYPQFGUDZMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2IN2O3/c1-2-23(25(32)29-19-6-4-3-5-7-19)30(15-17-8-13-21(26)22(27)14-17)24(31)16-33-20-11-9-18(28)10-12-20/h8-14,19,23H,2-7,15-16H2,1H3,(H,29,32).
What are the key properties of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide has a molecular weight of 603.33 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 132636157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).