N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide

C21H32Cl2N2O — CID 56596345

IUPACN-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
SMILESCCCC(=O)NCCNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H32Cl2N2O/c1-4-6-20(26)25-12-11-24-19(13-15(2)3)21(9-5-10-21)16-7-8-17(22)18(23)14-16/h7-8,14-15,19,24H,4-6,9-13H2,1-3H3,(H,25,26)
InChIKeyZJFMMMXNSXCMOB-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.34
Rot. Bonds10

About N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide

N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide (PubChem CID 56596345) has the molecular formula C21H32Cl2N2O and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
PubChem CID56596345
Molecular FormulaC21H32Cl2N2O
Molecular Weight399.41 g/mol
Exact Mass398.19
IUPAC NameN-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
SMILESCCCC(=O)NCCNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H32Cl2N2O/c1-4-6-20(26)25-12-11-24-19(13-15(2)3)21(9-5-10-21)16-7-8-17(22)18(23)14-16/h7-8,14-15,19,24H,4-6,9-13H2,1-3H3,(H,25,26)
InChIKeyZJFMMMXNSXCMOB-UHFFFAOYSA-N
XLogP5.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide?
The IUPAC name of N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide (CID 56596345) is N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide.
What is the SMILES notation for N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide?
The canonical SMILES for N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide is CCCC(=O)NCCNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide?
The InChIKey is ZJFMMMXNSXCMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2N2O/c1-4-6-20(26)25-12-11-24-19(13-15(2)3)21(9-5-10-21)16-7-8-17(22)18(23)14-16/h7-8,14-15,19,24H,4-6,9-13H2,1-3H3,(H,25,26).
What are the key properties of N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide?
N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide has a molecular weight of 399.41 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide is sourced from PubChem (CID 56596345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).