butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide

C31H62N4O3 — CID 142386189

IUPACbutane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide
SMILESCCC(C)CC(C)(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC)CC3)C2)CC1.CCCC
InChIInChI=1S/C27H52N4O3.C4H10/c1-6-22(2)19-27(3,4)21-31-9-7-24(8-10-31)34-25-17-23(18-25)28-26(32)20-30-13-11-29(12-14-30)15-16-33-5;1-3-4-2/h22-25H,6-21H2,1-5H3,(H,28,32);3-4H2,1-2H3
InChIKeyOASZZBFJVOGEDQ-UHFFFAOYSA-N
MW538.86 g/mol
LogP4.65
Rot. Bonds14

About butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide

butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide (PubChem CID 142386189) has the molecular formula C31H62N4O3 and a molecular weight of 538.86 g/mol. Its IUPAC name is butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide.

Molecular Properties

Compound Namebutane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide
PubChem CID142386189
Molecular FormulaC31H62N4O3
Molecular Weight538.86 g/mol
Exact Mass538.48
IUPAC Namebutane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide
SMILESCCC(C)CC(C)(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC)CC3)C2)CC1.CCCC
InChIInChI=1S/C27H52N4O3.C4H10/c1-6-22(2)19-27(3,4)21-31-9-7-24(8-10-31)34-25-17-23(18-25)28-26(32)20-30-13-11-29(12-14-30)15-16-33-5;1-3-4-2/h22-25H,6-21H2,1-5H3,(H,28,32);3-4H2,1-2H3
InChIKeyOASZZBFJVOGEDQ-UHFFFAOYSA-N
XLogP4.65
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.86
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide?
The IUPAC name of butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide (CID 142386189) is butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide.
What is the SMILES notation for butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide?
The canonical SMILES for butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide is CCC(C)CC(C)(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC)CC3)C2)CC1.CCCC.
What is the InChIKey of butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide?
The InChIKey is OASZZBFJVOGEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4O3.C4H10/c1-6-22(2)19-27(3,4)21-31-9-7-24(8-10-31)34-25-17-23(18-25)28-26(32)20-30-13-11-29(12-14-30)15-16-33-5;1-3-4-2/h22-25H,6-21H2,1-5H3,(H,28,32);3-4H2,1-2H3.
What are the key properties of butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide?
butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide has a molecular weight of 538.86 g/mol, XLogP of 4.65, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide is sourced from PubChem (CID 142386189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).