(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one

C24H36N2O4 — CID 159828519

IUPAC(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one
SMILESCO[C@@H](C)C(=O)CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1
InChIInChI=1S/C24H36N2O4/c1-18(28-2)22(27)16-20-8-6-19(7-9-20)10-11-25-12-14-26(15-13-25)21-4-3-5-23-24(21)30-17-29-23/h3-5,18-20H,6-17H2,1-2H3/t18-,19?,20?/m0/s1
InChIKeyNNDQZGPKEINQHF-HDYDNRTBSA-N
MW416.56 g/mol
LogP3.73
Rot. Bonds8

About (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one

(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one (PubChem CID 159828519) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one.

Molecular Properties

Compound Name(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one
PubChem CID159828519
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one
SMILESCO[C@@H](C)C(=O)CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1
InChIInChI=1S/C24H36N2O4/c1-18(28-2)22(27)16-20-8-6-19(7-9-20)10-11-25-12-14-26(15-13-25)21-4-3-5-23-24(21)30-17-29-23/h3-5,18-20H,6-17H2,1-2H3/t18-,19?,20?/m0/s1
InChIKeyNNDQZGPKEINQHF-HDYDNRTBSA-N
XLogP3.73
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one with MolForge

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Related Compounds

(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one
CID 159027732
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 149366041
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one
CID 159249472
1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine
CID 158085168
N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 123137607
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N,N-dimethylacetamide;hydrochloride
CID 158018409
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one
CID 147157174
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine
CID 70290042
2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone
CID 159649883
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one
CID 148937685
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one?
The IUPAC name of (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one (CID 159828519) is (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one.
What is the SMILES notation for (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one?
The canonical SMILES for (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one is CO[C@@H](C)C(=O)CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1.
What is the InChIKey of (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one?
The InChIKey is NNDQZGPKEINQHF-HDYDNRTBSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-18(28-2)22(27)16-20-8-6-19(7-9-20)10-11-25-12-14-26(15-13-25)21-4-3-5-23-24(21)30-17-29-23/h3-5,18-20H,6-17H2,1-2H3/t18-,19?,20?/m0/s1.
What are the key properties of (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one?
(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one has a molecular weight of 416.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one is sourced from PubChem (CID 159828519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).