ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone

C21H43N3O — CID 177134757

IUPACethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
SMILESCC.CC.CC1CCC(N2CCN(C(=O)N3CC[C@H](C)C3)CC2)CC1
InChIInChI=1S/C17H31N3O.2C2H6/c1-14-3-5-16(6-4-14)18-9-11-19(12-10-18)17(21)20-8-7-15(2)13-20;2*1-2/h14-16H,3-13H2,1-2H3;2*1-2H3/t14?,15-,16?;;/m0../s1
InChIKeyNRQNXVUPEBYRMI-NHBRVITKSA-N
MW353.60 g/mol
LogP4.70
Rot. Bonds1

About ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone

ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 177134757) has the molecular formula C21H43N3O and a molecular weight of 353.60 g/mol. Its IUPAC name is ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
PubChem CID177134757
Molecular FormulaC21H43N3O
Molecular Weight353.60 g/mol
Exact Mass353.34
IUPAC Nameethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
SMILESCC.CC.CC1CCC(N2CCN(C(=O)N3CC[C@H](C)C3)CC2)CC1
InChIInChI=1S/C17H31N3O.2C2H6/c1-14-3-5-16(6-4-14)18-9-11-19(12-10-18)17(21)20-8-7-15(2)13-20;2*1-2/h14-16H,3-13H2,1-2H3;2*1-2H3/t14?,15-,16?;;/m0../s1
InChIKeyNRQNXVUPEBYRMI-NHBRVITKSA-N
XLogP4.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone (CID 177134757) is ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone is CC.CC.CC1CCC(N2CCN(C(=O)N3CC[C@H](C)C3)CC2)CC1.
What is the InChIKey of ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is NRQNXVUPEBYRMI-NHBRVITKSA-N. The full InChI is InChI=1S/C17H31N3O.2C2H6/c1-14-3-5-16(6-4-14)18-9-11-19(12-10-18)17(21)20-8-7-15(2)13-20;2*1-2/h14-16H,3-13H2,1-2H3;2*1-2H3/t14?,15-,16?;;/m0../s1.
What are the key properties of ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone?
ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 353.60 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(4-methylcyclohexyl)piperazin-1-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 177134757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).