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

C30H35N3O3 — CID 11583925

IUPAC4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIInChI=1S/C30H35N3O3/c1-22-10-13-26(20-23(22)2)36-28-14-12-25(30(35)31-16-19-33-17-6-7-18-33)21-27(28)32-29(34)15-11-24-8-4-3-5-9-24/h3-5,8-10,12-14,20-21H,6-7,11,15-19H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyCKKMHIDCPGJNCQ-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.49
Rot. Bonds10

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

4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11583925) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11583925
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIInChI=1S/C30H35N3O3/c1-22-10-13-26(20-23(22)2)36-28-14-12-25(30(35)31-16-19-33-17-6-7-18-33)21-27(28)32-29(34)15-11-24-8-4-3-5-9-24/h3-5,8-10,12-14,20-21H,6-7,11,15-19H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyCKKMHIDCPGJNCQ-UHFFFAOYSA-N
XLogP5.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.49
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-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11583925) is 4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is CKKMHIDCPGJNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22-10-13-26(20-23(22)2)36-28-14-12-25(30(35)31-16-19-33-17-6-7-18-33)21-27(28)32-29(34)15-11-24-8-4-3-5-9-24/h3-5,8-10,12-14,20-21H,6-7,11,15-19H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 485.63 g/mol, XLogP of 5.49, 10 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-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11583925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).