1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid

C21H32ClNO6 — CID 25174320

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H26ClN.C4H6O6/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;5-1(3(7)8)2(6)4(9)10/h6-9,13,16H,5,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyHBTHIIGIKWMJHP-UHFFFAOYSA-N
MW429.94 g/mol
LogP2.62
Rot. Bonds8

About 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid

1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid (PubChem CID 25174320) has the molecular formula C21H32ClNO6 and a molecular weight of 429.94 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid
PubChem CID25174320
Molecular FormulaC21H32ClNO6
Molecular Weight429.94 g/mol
Exact Mass429.19
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H26ClN.C4H6O6/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;5-1(3(7)8)2(6)4(9)10/h6-9,13,16H,5,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyHBTHIIGIKWMJHP-UHFFFAOYSA-N
XLogP2.62
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid (CID 25174320) is 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid is CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is HBTHIIGIKWMJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN.C4H6O6/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;5-1(3(7)8)2(6)4(9)10/h6-9,13,16H,5,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid?
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 429.94 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 25174320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).