1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea

C22H28BrN3O2 — CID 86902149

IUPAC1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCCc1cccc(Br)c1)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H28BrN3O2/c23-21-5-1-3-18(15-21)4-2-10-24-22(27)25-16-19-6-8-20(9-7-19)17-26-11-13-28-14-12-26/h1,3,5-9,15H,2,4,10-14,16-17H2,(H2,24,25,27)
InChIKeyFWYDPZHMSCYCPH-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.71
Rot. Bonds8

About 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea

1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea (PubChem CID 86902149) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
PubChem CID86902149
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCCc1cccc(Br)c1)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H28BrN3O2/c23-21-5-1-3-18(15-21)4-2-10-24-22(27)25-16-19-6-8-20(9-7-19)17-26-11-13-28-14-12-26/h1,3,5-9,15H,2,4,10-14,16-17H2,(H2,24,25,27)
InChIKeyFWYDPZHMSCYCPH-UHFFFAOYSA-N
XLogP3.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-4-ylmethyl)urea
CID 86916245
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30312311
1-[2-(3-hydroxyphenyl)ethyl]-3-(4-morpholin-4-ylbutyl)urea
CID 99816188
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 47038651
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
5-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 29475175
5-bromo-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 78868141
1-[(4-chlorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 36874306
1-[2-(3-bromophenyl)ethyl]-3-(oxan-4-ylidenemethyl)urea
CID 108913399

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea (CID 86902149) is 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea is O=C(NCCCc1cccc(Br)c1)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The InChIKey is FWYDPZHMSCYCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c23-21-5-1-3-18(15-21)4-2-10-24-22(27)25-16-19-6-8-20(9-7-19)17-26-11-13-28-14-12-26/h1,3,5-9,15H,2,4,10-14,16-17H2,(H2,24,25,27).
What are the key properties of 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea?
1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea has a molecular weight of 446.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)propyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 86902149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).