1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

C22H28BrN3O2 — CID 112803472

IUPAC1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1cccc(C(CNC(=O)NC(C)c2ccccc2Br)N2CCCC2)c1
InChIInChI=1S/C22H28BrN3O2/c1-16(19-10-3-4-11-20(19)23)25-22(27)24-15-21(26-12-5-6-13-26)17-8-7-9-18(14-17)28-2/h3-4,7-11,14,16,21H,5-6,12-13,15H2,1-2H3,(H2,24,25,27)
InChIKeyRMKCZGROBNEUDC-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.66
Rot. Bonds7

About 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 112803472) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID112803472
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1cccc(C(CNC(=O)NC(C)c2ccccc2Br)N2CCCC2)c1
InChIInChI=1S/C22H28BrN3O2/c1-16(19-10-3-4-11-20(19)23)25-22(27)24-15-21(26-12-5-6-13-26)17-8-7-9-18(14-17)28-2/h3-4,7-11,14,16,21H,5-6,12-13,15H2,1-2H3,(H2,24,25,27)
InChIKeyRMKCZGROBNEUDC-UHFFFAOYSA-N
XLogP4.66
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762
2-(2,5-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 78822011
2-(4-bromophenoxy)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43003277
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(4-sulfamoylphenyl)urea
CID 24650615
3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride
CID 119952738
(2S)-2-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
CID 119832228
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 78791561
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (CID 112803472) is 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is COc1cccc(C(CNC(=O)NC(C)c2ccccc2Br)N2CCCC2)c1.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is RMKCZGROBNEUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c1-16(19-10-3-4-11-20(19)23)25-22(27)24-15-21(26-12-5-6-13-26)17-8-7-9-18(14-17)28-2/h3-4,7-11,14,16,21H,5-6,12-13,15H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 446.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 112803472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).