[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide

C22H32BrN3O2 — CID 70412138

IUPAC[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide
SMILESBr.CCCN(CCCCc1ccccc1)CCc1ccc(O)c(NC(N)=O)c1
InChIInChI=1S/C22H31N3O2.BrH/c1-2-14-25(15-7-6-10-18-8-4-3-5-9-18)16-13-19-11-12-21(26)20(17-19)24-22(23)27;/h3-5,8-9,11-12,17,26H,2,6-7,10,13-16H2,1H3,(H3,23,24,27);1H
InChIKeyWJKAJAWPVGQRBH-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.74
Rot. Bonds11

About [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide

[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide (PubChem CID 70412138) has the molecular formula C22H32BrN3O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide.

Molecular Properties

Compound Name[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide
PubChem CID70412138
Molecular FormulaC22H32BrN3O2
Molecular Weight450.42 g/mol
Exact Mass449.17
IUPAC Name[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide
SMILESBr.CCCN(CCCCc1ccccc1)CCc1ccc(O)c(NC(N)=O)c1
InChIInChI=1S/C22H31N3O2.BrH/c1-2-14-25(15-7-6-10-18-8-4-3-5-9-18)16-13-19-11-12-21(26)20(17-19)24-22(23)27;/h3-5,8-9,11-12,17,26H,2,6-7,10,13-16H2,1H3,(H3,23,24,27);1H
InChIKeyWJKAJAWPVGQRBH-UHFFFAOYSA-N
XLogP4.74
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
CID 70412963
4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672369
1-methyl-3-[5-[2-[2-phenylethyl(propyl)amino]ethyl]-2-phenylmethoxyphenyl]urea
CID 57124072
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
N-octyl-N-(5-phenylpentyl)octan-1-amine
CID 175488392
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325
[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride
CID 21435492
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
ethyl 2-(5-butyl-2-hydroxyanilino)-2-oxoacetate
CID 12803550
carbonic acid;pentylbenzene
CID 157127683
6-phenyl-N,N-bis(6-phenylhexyl)hexan-1-amine
CID 21451220

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide?
The IUPAC name of [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide (CID 70412138) is [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide.
What is the SMILES notation for [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide?
The canonical SMILES for [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide is Br.CCCN(CCCCc1ccccc1)CCc1ccc(O)c(NC(N)=O)c1.
What is the InChIKey of [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide?
The InChIKey is WJKAJAWPVGQRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.BrH/c1-2-14-25(15-7-6-10-18-8-4-3-5-9-18)16-13-19-11-12-21(26)20(17-19)24-22(23)27;/h3-5,8-9,11-12,17,26H,2,6-7,10,13-16H2,1H3,(H3,23,24,27);1H.
What are the key properties of [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide?
[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide has a molecular weight of 450.42 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide is sourced from PubChem (CID 70412138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).