N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide

C23H28ClIN2O3 — CID 132736841

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H28ClIN2O3/c1-3-5-14-26-23(29)21(4-2)27(15-17-8-6-7-9-20(17)24)22(28)16-30-19-12-10-18(25)11-13-19/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,29)
InChIKeyNIDACNRHOUKEQE-UHFFFAOYSA-N
MW542.85 g/mol
LogP5.05
Rot. Bonds11

About N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide (PubChem CID 132736841) has the molecular formula C23H28ClIN2O3 and a molecular weight of 542.85 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
PubChem CID132736841
Molecular FormulaC23H28ClIN2O3
Molecular Weight542.85 g/mol
Exact Mass542.08
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H28ClIN2O3/c1-3-5-14-26-23(29)21(4-2)27(15-17-8-6-7-9-20(17)24)22(28)16-30-19-12-10-18(25)11-13-19/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,29)
InChIKeyNIDACNRHOUKEQE-UHFFFAOYSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711777
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 132724100
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100569035
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132711761
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705144
2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132680023
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]butanamide
CID 132722094
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258633
2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631439
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132731775
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 132715452
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100568962

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide (CID 132736841) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The InChIKey is NIDACNRHOUKEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClIN2O3/c1-3-5-14-26-23(29)21(4-2)27(15-17-8-6-7-9-20(17)24)22(28)16-30-19-12-10-18(25)11-13-19/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,29).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide has a molecular weight of 542.85 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 132736841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).