2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one

C18H35N3O — CID 59639430

IUPAC2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CC1(N2CCN(C)CC2)CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C18H35N3O/c1-15(2)14-18(21-12-10-19(5)11-13-21)6-8-20(9-7-18)17(22)16(3)4/h15-16H,6-14H2,1-5H3
InChIKeyXHGKEQQJJZZCIU-UHFFFAOYSA-N
MW309.50 g/mol
LogP2.30
Rot. Bonds4

About 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one

2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one (PubChem CID 59639430) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one
PubChem CID59639430
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CC1(N2CCN(C)CC2)CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C18H35N3O/c1-15(2)14-18(21-12-10-19(5)11-13-21)6-8-20(9-7-18)17(22)16(3)4/h15-16H,6-14H2,1-5H3
InChIKeyXHGKEQQJJZZCIU-UHFFFAOYSA-N
XLogP2.30
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one (CID 59639430) is 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one is CC(C)CC1(N2CCN(C)CC2)CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one?
The InChIKey is XHGKEQQJJZZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O/c1-15(2)14-18(21-12-10-19(5)11-13-21)6-8-20(9-7-18)17(22)16(3)4/h15-16H,6-14H2,1-5H3.
What are the key properties of 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one?
2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one has a molecular weight of 309.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59639430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).