4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C34H36N4O4 — CID 11563153

IUPAC4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C
InChIInChI=1S/C34H36N4O4/c1-24-10-14-30(22-25(24)2)42-32-17-11-26(33(39)35-18-21-38-19-6-7-20-38)23-31(32)37-34(40)36-27-12-15-29(16-13-27)41-28-8-4-3-5-9-28/h3-5,8-17,22-23H,6-7,18-21H2,1-2H3,(H,35,39)(H2,36,37,40)
InChIKeyCDLVRUWCUTVUDT-UHFFFAOYSA-N
MW564.69 g/mol
LogP7.36
Rot. Bonds10

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

4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11563153) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11563153
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C
InChIInChI=1S/C34H36N4O4/c1-24-10-14-30(22-25(24)2)42-32-17-11-26(33(39)35-18-21-38-19-6-7-20-38)23-31(32)37-34(40)36-27-12-15-29(16-13-27)41-28-8-4-3-5-9-28/h3-5,8-17,22-23H,6-7,18-21H2,1-2H3,(H,35,39)(H2,36,37,40)
InChIKeyCDLVRUWCUTVUDT-UHFFFAOYSA-N
XLogP7.36
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11563153) is 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is CDLVRUWCUTVUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-24-10-14-30(22-25(24)2)42-32-17-11-26(33(39)35-18-21-38-19-6-7-20-38)23-31(32)37-34(40)36-27-12-15-29(16-13-27)41-28-8-4-3-5-9-28/h3-5,8-17,22-23H,6-7,18-21H2,1-2H3,(H,35,39)(H2,36,37,40).
What are the key properties of 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 564.69 g/mol, XLogP of 7.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-3-[(4-phenoxyphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11563153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).