5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

C22H34N2O2 — CID 118321415

IUPAC5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
SMILESC=CCN1CCC[C@@]1(C)CNC(=O)c1cc(CCCC)cc(C)c1OC
InChIInChI=1S/C22H34N2O2/c1-6-8-10-18-14-17(3)20(26-5)19(15-18)21(25)23-16-22(4)11-9-13-24(22)12-7-2/h7,14-15H,2,6,8-13,16H2,1,3-5H3,(H,23,25)/t22-/m0/s1
InChIKeyGSPHKYROVPNBDY-QFIPXVFZSA-N
MW358.53 g/mol
LogP4.12
Rot. Bonds9

About 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 118321415) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
PubChem CID118321415
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
SMILESC=CCN1CCC[C@@]1(C)CNC(=O)c1cc(CCCC)cc(C)c1OC
InChIInChI=1S/C22H34N2O2/c1-6-8-10-18-14-17(3)20(26-5)19(15-18)21(25)23-16-22(4)11-9-13-24(22)12-7-2/h7,14-15H,2,6,8-13,16H2,1,3-5H3,(H,23,25)/t22-/m0/s1
InChIKeyGSPHKYROVPNBDY-QFIPXVFZSA-N
XLogP4.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide (CID 118321415) is 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide is C=CCN1CCC[C@@]1(C)CNC(=O)c1cc(CCCC)cc(C)c1OC.
What is the InChIKey of 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The InChIKey is GSPHKYROVPNBDY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-6-8-10-18-14-17(3)20(26-5)19(15-18)21(25)23-16-22(4)11-9-13-24(22)12-7-2/h7,14-15H,2,6,8-13,16H2,1,3-5H3,(H,23,25)/t22-/m0/s1.
What are the key properties of 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 358.53 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 118321415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).