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

C23H38N2O2 — CID 56596346

IUPACN-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
SMILESCCCC(=O)NCCNC(CC(C)C)C1(c2ccc(OCC)cc2)CCC1
InChIInChI=1S/C23H38N2O2/c1-5-8-22(26)25-16-15-24-21(17-18(3)4)23(13-7-14-23)19-9-11-20(12-10-19)27-6-2/h9-12,18,21,24H,5-8,13-17H2,1-4H3,(H,25,26)
InChIKeyKESMMXPCOOCEDA-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.43
Rot. Bonds12

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

N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide (PubChem CID 56596346) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
PubChem CID56596346
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC NameN-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
SMILESCCCC(=O)NCCNC(CC(C)C)C1(c2ccc(OCC)cc2)CCC1
InChIInChI=1S/C23H38N2O2/c1-5-8-22(26)25-16-15-24-21(17-18(3)4)23(13-7-14-23)19-9-11-20(12-10-19)27-6-2/h9-12,18,21,24H,5-8,13-17H2,1-4H3,(H,25,26)
InChIKeyKESMMXPCOOCEDA-UHFFFAOYSA-N
XLogP4.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide?
The IUPAC name of N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide (CID 56596346) is N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide.
What is the SMILES notation for N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide?
The canonical SMILES for N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide is CCCC(=O)NCCNC(CC(C)C)C1(c2ccc(OCC)cc2)CCC1.
What is the InChIKey of N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide?
The InChIKey is KESMMXPCOOCEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-5-8-22(26)25-16-15-24-21(17-18(3)4)23(13-7-14-23)19-9-11-20(12-10-19)27-6-2/h9-12,18,21,24H,5-8,13-17H2,1-4H3,(H,25,26).
What are the key properties of N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide?
N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide has a molecular weight of 374.57 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide is sourced from PubChem (CID 56596346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).