N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide

C22H34N2O4 — CID 46878008

IUPACN-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)N(C)[C@@H]2CCCC[C@@H]2N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C22H34N2O4/c1-23(17-9-5-6-10-18(17)24-11-7-8-12-24)21(25)15-16-13-19(26-2)22(28-4)20(14-16)27-3/h13-14,17-18H,5-12,15H2,1-4H3/t17-,18+/m1/s1
InChIKeySJPGQPFBCGBOSA-MSOLQXFVSA-N
MW390.52 g/mol
LogP3.12
Rot. Bonds7

About N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide

N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 46878008) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID46878008
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC NameN-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)N(C)[C@@H]2CCCC[C@@H]2N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C22H34N2O4/c1-23(17-9-5-6-10-18(17)24-11-7-8-12-24)21(25)15-16-13-19(26-2)22(28-4)20(14-16)27-3/h13-14,17-18H,5-12,15H2,1-4H3/t17-,18+/m1/s1
InChIKeySJPGQPFBCGBOSA-MSOLQXFVSA-N
XLogP3.12
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 46878008) is N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)N(C)[C@@H]2CCCC[C@@H]2N2CCCC2)cc(OC)c1OC.
What is the InChIKey of N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is SJPGQPFBCGBOSA-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-23(17-9-5-6-10-18(17)24-11-7-8-12-24)21(25)15-16-13-19(26-2)22(28-4)20(14-16)27-3/h13-14,17-18H,5-12,15H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 390.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 46878008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).