N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide

C20H31N3O2 — CID 71991925

IUPACN-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
SMILESCc1c(COC(C)C)cccc1NC(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C20H31N3O2/c1-15(2)25-14-17-7-6-8-19(16(17)3)21-20(24)23-12-9-18(13-23)22-10-4-5-11-22/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,21,24)
InChIKeyJLXZQICAHNUBPQ-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.62
Rot. Bonds5

About N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide

N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide (PubChem CID 71991925) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
PubChem CID71991925
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
SMILESCc1c(COC(C)C)cccc1NC(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C20H31N3O2/c1-15(2)25-14-17-7-6-8-19(16(17)3)21-20(24)23-12-9-18(13-23)22-10-4-5-11-22/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,21,24)
InChIKeyJLXZQICAHNUBPQ-UHFFFAOYSA-N
XLogP3.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide (CID 71991925) is N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide is Cc1c(COC(C)C)cccc1NC(=O)N1CCC(N2CCCC2)C1.
What is the InChIKey of N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide?
The InChIKey is JLXZQICAHNUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(2)25-14-17-7-6-8-19(16(17)3)21-20(24)23-12-9-18(13-23)22-10-4-5-11-22/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,21,24).
What are the key properties of N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide?
N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 71991925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).