3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide

C20H33N3O — CID 110404076

IUPAC3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide
SMILESCN1CCN(C(CNC(=O)CC(C)(C)C)Cc2ccccc2)CC1
InChIInChI=1S/C20H33N3O/c1-20(2,3)15-19(24)21-16-18(14-17-8-6-5-7-9-17)23-12-10-22(4)11-13-23/h5-9,18H,10-16H2,1-4H3,(H,21,24)
InChIKeyHQCXUMIHRWJOEY-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.40
Rot. Bonds6

About 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide

3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide (PubChem CID 110404076) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide
PubChem CID110404076
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide
SMILESCN1CCN(C(CNC(=O)CC(C)(C)C)Cc2ccccc2)CC1
InChIInChI=1S/C20H33N3O/c1-20(2,3)15-19(24)21-16-18(14-17-8-6-5-7-9-17)23-12-10-22(4)11-13-23/h5-9,18H,10-16H2,1-4H3,(H,21,24)
InChIKeyHQCXUMIHRWJOEY-UHFFFAOYSA-N
XLogP2.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide (CID 110404076) is 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide is CN1CCN(C(CNC(=O)CC(C)(C)C)Cc2ccccc2)CC1.
What is the InChIKey of 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide?
The InChIKey is HQCXUMIHRWJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-20(2,3)15-19(24)21-16-18(14-17-8-6-5-7-9-17)23-12-10-22(4)11-13-23/h5-9,18H,10-16H2,1-4H3,(H,21,24).
What are the key properties of 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide?
3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide has a molecular weight of 331.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide is sourced from PubChem (CID 110404076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).