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

C28H32N4O3 — CID 11236807

IUPAC4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C28H32N4O3/c1-20-10-12-24(18-21(20)2)35-26-13-11-22(27(33)29-14-17-32-15-6-7-16-32)19-25(26)31-28(34)30-23-8-4-3-5-9-23/h3-5,8-13,18-19H,6-7,14-17H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyAENNLOUNPCFAFV-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.57
Rot. Bonds8

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

4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11236807) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11236807
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C28H32N4O3/c1-20-10-12-24(18-21(20)2)35-26-13-11-22(27(33)29-14-17-32-15-6-7-16-32)19-25(26)31-28(34)30-23-8-4-3-5-9-23/h3-5,8-13,18-19H,6-7,14-17H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyAENNLOUNPCFAFV-UHFFFAOYSA-N
XLogP5.57
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-(4-Fluoro-3-methylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(3-fluorophenyl)urea
CID 11648912
6-(4-(4-(Chroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069181
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-methoxybenzoyl)amino]benzamide
CID 156145621
MEISi-1
CID 1191314
1-(4-Bromophenyl)-3-(2-(3,4-dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)urea
CID 11563017
1-(2-(3,4-Dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(4-phenoxyphenyl)urea
CID 11563153
1-(5-((2-(Pyrrolidin-1-yl)ethyl)carbamoyl)-2-(m-tolyloxy)phenyl)-3-(3-fluorophenyl)urea
CID 11583747
4-(3,4-dimethylphenoxy)-3-(3-phenylpropanamido)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11583925
4-(naphthalen-2-yloxy)-3-(3-phenylpropanamido)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11591542
1-(2-(3,4-Dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(3-fluorophenyl)urea
CID 11598355
3-cinnamamido-4-(3,4-dimethylphenoxy)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11620005
1-(2-(3-Fluorophenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(3-fluorophenyl)urea
CID 11627122

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11236807) is 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is AENNLOUNPCFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-20-10-12-24(18-21(20)2)35-26-13-11-22(27(33)29-14-17-32-15-6-7-16-32)19-25(26)31-28(34)30-23-8-4-3-5-9-23/h3-5,8-13,18-19H,6-7,14-17H2,1-2H3,(H,29,33)(H2,30,31,34).
What are the key properties of 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 472.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11236807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).