4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H33N3O3 — CID 11655790

IUPAC4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C29H33N3O3/c1-21-10-12-25(18-22(21)2)35-27-13-11-24(29(34)30-14-17-32-15-6-7-16-32)20-26(27)31-28(33)19-23-8-4-3-5-9-23/h3-5,8-13,18,20H,6-7,14-17,19H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyDWQLOSQJDHUBFO-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.10
Rot. Bonds9

About 4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11655790) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11655790
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C29H33N3O3/c1-21-10-12-25(18-22(21)2)35-27-13-11-24(29(34)30-14-17-32-15-6-7-16-32)20-26(27)31-28(33)19-23-8-4-3-5-9-23/h3-5,8-13,18,20H,6-7,14-17,19H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyDWQLOSQJDHUBFO-UHFFFAOYSA-N
XLogP5.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.10
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-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11655790) is 4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Cc2ccccc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is DWQLOSQJDHUBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21-10-12-25(18-22(21)2)35-27-13-11-24(29(34)30-14-17-32-15-6-7-16-32)20-26(27)31-28(33)19-23-8-4-3-5-9-23/h3-5,8-13,18,20H,6-7,14-17,19H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of 4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 471.60 g/mol, XLogP of 5.10, 9 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-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11655790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).