4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

C24H31N3O3 — CID 11517116

IUPAC4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1
InChIInChI=1S/C24H31N3O3/c1-4-23(28)26-21-16-19(24(29)25-11-14-27-12-5-6-13-27)8-10-22(21)30-20-9-7-17(2)18(3)15-20/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyGBYGZYDTFFMMED-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.27
Rot. Bonds8

About 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11517116) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11517116
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1
InChIInChI=1S/C24H31N3O3/c1-4-23(28)26-21-16-19(24(29)25-11-14-27-12-5-6-13-27)8-10-22(21)30-20-9-7-17(2)18(3)15-20/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyGBYGZYDTFFMMED-UHFFFAOYSA-N
XLogP4.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11517116) is 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is CCC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is GBYGZYDTFFMMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-23(28)26-21-16-19(24(29)25-11-14-27-12-5-6-13-27)8-10-22(21)30-20-9-7-17(2)18(3)15-20/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 409.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-3-(propanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11517116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).