(2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide

C18H34N2O2 — CID 129427199

IUPAC(2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide
SMILESCC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N(C)C[C@H]1CCN(C)C1
InChIInChI=1S/C18H34N2O2/c1-5-17(22-16-8-6-7-14(2)11-16)18(21)20(4)13-15-9-10-19(3)12-15/h14-17H,5-13H2,1-4H3/t14-,15+,16-,17+/m1/s1
InChIKeyVLBAJGJWFNAKLR-TWMKSMIVSA-N
MW310.48 g/mol
LogP2.77
Rot. Bonds6

About (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide

(2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide (PubChem CID 129427199) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide
PubChem CID129427199
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name(2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide
SMILESCC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N(C)C[C@H]1CCN(C)C1
InChIInChI=1S/C18H34N2O2/c1-5-17(22-16-8-6-7-14(2)11-16)18(21)20(4)13-15-9-10-19(3)12-15/h14-17H,5-13H2,1-4H3/t14-,15+,16-,17+/m1/s1
InChIKeyVLBAJGJWFNAKLR-TWMKSMIVSA-N
XLogP2.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide?
The IUPAC name of (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide (CID 129427199) is (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide.
What is the SMILES notation for (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide?
The canonical SMILES for (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide is CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N(C)C[C@H]1CCN(C)C1.
What is the InChIKey of (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide?
The InChIKey is VLBAJGJWFNAKLR-TWMKSMIVSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-5-17(22-16-8-6-7-14(2)11-16)18(21)20(4)13-15-9-10-19(3)12-15/h14-17H,5-13H2,1-4H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide?
(2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide has a molecular weight of 310.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide is sourced from PubChem (CID 129427199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).