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

C28H31BrN4O3 — CID 11563017

IUPAC3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C28H31BrN4O3/c1-19-5-11-24(17-20(19)2)36-26-12-6-21(27(34)30-13-16-33-14-3-4-15-33)18-25(26)32-28(35)31-23-9-7-22(29)8-10-23/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyIEJFFMAPQSUQIU-UHFFFAOYSA-N
MW551.49 g/mol
LogP6.33
Rot. Bonds8

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

3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11563017) has the molecular formula C28H31BrN4O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11563017
Molecular FormulaC28H31BrN4O3
Molecular Weight551.49 g/mol
Exact Mass550.16
IUPAC Name3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C28H31BrN4O3/c1-19-5-11-24(17-20(19)2)36-26-12-6-21(27(34)30-13-16-33-14-3-4-15-33)18-25(26)32-28(35)31-23-9-7-22(29)8-10-23/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyIEJFFMAPQSUQIU-UHFFFAOYSA-N
XLogP6.33
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 56.33
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
1-(2-(3,4-Dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-phenylurea
CID 11236807
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
1-(2-Chlorophenyl)-3-(2-(3,4-dimethylphenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)urea
CID 11641948
1-(5-((2-(Pyrrolidin-1-yl)ethyl)carbamoyl)-2-(p-tolyloxy)phenyl)-3-(3-fluorophenyl)urea
CID 11677277
3-(3-biphenyl-4-yl-ureido)-4-(3,4-dimethyl-phenoxy)-N-(2-pyrrolidin-1-yl-ethyl)-benzamide
CID 11678370

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11563017) is 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Br)cc2)cc1C.
What is the InChIKey of 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is IEJFFMAPQSUQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3/c1-19-5-11-24(17-20(19)2)36-26-12-6-21(27(34)30-13-16-33-14-3-4-15-33)18-25(26)32-28(35)31-23-9-7-22(29)8-10-23/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,30,34)(H2,31,32,35).
What are the key properties of 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 551.49 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11563017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).