N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide

C22H25Cl2N3O4 — CID 2983509

IUPACN-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H25Cl2N3O4/c1-2-3-5-20(28)25-17-10-7-15(8-11-17)22(30)27-26-21(29)6-4-13-31-19-12-9-16(23)14-18(19)24/h7-12,14H,2-6,13H2,1H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyWBNFJGZBTYWURY-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.74
Rot. Bonds10

About N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide

N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide (PubChem CID 2983509) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide
PubChem CID2983509
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC NameN-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H25Cl2N3O4/c1-2-3-5-20(28)25-17-10-7-15(8-11-17)22(30)27-26-21(29)6-4-13-31-19-12-9-16(23)14-18(19)24/h7-12,14H,2-6,13H2,1H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyWBNFJGZBTYWURY-UHFFFAOYSA-N
XLogP4.74
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide?
The IUPAC name of N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide (CID 2983509) is N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide?
The InChIKey is WBNFJGZBTYWURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c1-2-3-5-20(28)25-17-10-7-15(8-11-17)22(30)27-26-21(29)6-4-13-31-19-12-9-16(23)14-18(19)24/h7-12,14H,2-6,13H2,1H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide?
N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide has a molecular weight of 466.37 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]phenyl]pentanamide is sourced from PubChem (CID 2983509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).