2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide

C28H36N4O — CID 174516344

IUPAC2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide
SMILESCCC(C)(C)C(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIInChI=1S/C28H36N4O/c1-5-28(3,4)27(33)30-23-9-6-8-22(20-23)14-15-31-16-18-32(19-17-31)26-11-7-10-25-24(26)13-12-21(2)29-25/h6-13,20H,5,14-19H2,1-4H3,(H,30,33)
InChIKeyVAOTUMUTCHYTDA-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.28
Rot. Bonds7

About 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide

2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide (PubChem CID 174516344) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide
PubChem CID174516344
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide
SMILESCCC(C)(C)C(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIInChI=1S/C28H36N4O/c1-5-28(3,4)27(33)30-23-9-6-8-22(20-23)14-15-31-16-18-32(19-17-31)26-11-7-10-25-24(26)13-12-21(2)29-25/h6-13,20H,5,14-19H2,1-4H3,(H,30,33)
InChIKeyVAOTUMUTCHYTDA-UHFFFAOYSA-N
XLogP5.28
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide?
The IUPAC name of 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide (CID 174516344) is 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide is CCC(C)(C)C(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide?
The InChIKey is VAOTUMUTCHYTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-5-28(3,4)27(33)30-23-9-6-8-22(20-23)14-15-31-16-18-32(19-17-31)26-11-7-10-25-24(26)13-12-21(2)29-25/h6-13,20H,5,14-19H2,1-4H3,(H,30,33).
What are the key properties of 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide?
2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide has a molecular weight of 444.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide is sourced from PubChem (CID 174516344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).