1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone

C17H31N3O2 — CID 110932660

IUPAC1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCN(CC2(O)CCCCC2)CC1
InChIInChI=1S/C17H31N3O2/c21-16(14-18-8-4-5-9-18)20-12-10-19(11-13-20)15-17(22)6-2-1-3-7-17/h22H,1-15H2
InChIKeyCDJJZNKHXLKDBB-UHFFFAOYSA-N
MW309.45 g/mol
LogP0.92
Rot. Bonds4

About 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone

1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 110932660) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID110932660
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCN(CC2(O)CCCCC2)CC1
InChIInChI=1S/C17H31N3O2/c21-16(14-18-8-4-5-9-18)20-12-10-19(11-13-20)15-17(22)6-2-1-3-7-17/h22H,1-15H2
InChIKeyCDJJZNKHXLKDBB-UHFFFAOYSA-N
XLogP0.92
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]acetic acid
CID 65213418
1-(azetidin-1-ylmethyl)cyclohexan-1-ol
CID 84731810
oxalic acid;2-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]ethanone
CID 171669466
2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844150
2-amino-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethanone
CID 119876027
2-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119833997
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone
CID 120897835
tert-butyl 4-[(1-hydroxycyclohexyl)methyl]piperazine-1-carboxylate
CID 115750820
3-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 3021273
1-[(4-ethylpiperazin-1-yl)methyl]cyclohexan-1-ol
CID 60723383

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone (CID 110932660) is 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CCN(CC2(O)CCCCC2)CC1.
What is the InChIKey of 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is CDJJZNKHXLKDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c21-16(14-18-8-4-5-9-18)20-12-10-19(11-13-20)15-17(22)6-2-1-3-7-17/h22H,1-15H2.
What are the key properties of 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 309.45 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 110932660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).