2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one

C20H40N4O — CID 123405157

IUPAC2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one
SMILESCC(CC1CCCC(N2CCN(C(=O)C(N)CN)CC2)C1)C(C)(C)C
InChIInChI=1S/C20H40N4O/c1-15(20(2,3)4)12-16-6-5-7-17(13-16)23-8-10-24(11-9-23)19(25)18(22)14-21/h15-18H,5-14,21-22H2,1-4H3
InChIKeyQWIUNGFZZSLWGH-UHFFFAOYSA-N
MW352.57 g/mol
LogP2.05
Rot. Bonds5

About 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one

2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one (PubChem CID 123405157) has the molecular formula C20H40N4O and a molecular weight of 352.57 g/mol. Its IUPAC name is 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one
PubChem CID123405157
Molecular FormulaC20H40N4O
Molecular Weight352.57 g/mol
Exact Mass352.32
IUPAC Name2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one
SMILESCC(CC1CCCC(N2CCN(C(=O)C(N)CN)CC2)C1)C(C)(C)C
InChIInChI=1S/C20H40N4O/c1-15(20(2,3)4)12-16-6-5-7-17(13-16)23-8-10-24(11-9-23)19(25)18(22)14-21/h15-18H,5-14,21-22H2,1-4H3
InChIKeyQWIUNGFZZSLWGH-UHFFFAOYSA-N
XLogP2.05
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one (CID 123405157) is 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one is CC(CC1CCCC(N2CCN(C(=O)C(N)CN)CC2)C1)C(C)(C)C.
What is the InChIKey of 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one?
The InChIKey is QWIUNGFZZSLWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O/c1-15(20(2,3)4)12-16-6-5-7-17(13-16)23-8-10-24(11-9-23)19(25)18(22)14-21/h15-18H,5-14,21-22H2,1-4H3.
What are the key properties of 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one?
2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one has a molecular weight of 352.57 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-1-[4-[3-(2,3,3-trimethylbutyl)cyclohexyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 123405157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).