1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide

C22H32BrN3O — CID 70412963

IUPAC1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
SMILESBr.CCCN(CCCCc1ccccc1)CCNC(=O)Nc1ccccc1
InChIInChI=1S/C22H31N3O.BrH/c1-2-17-25(18-10-9-13-20-11-5-3-6-12-20)19-16-23-22(26)24-21-14-7-4-8-15-21;/h3-8,11-12,14-15H,2,9-10,13,16-19H2,1H3,(H2,23,24,26);1H
InChIKeyGKMZCTLIMZYFRN-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.12
Rot. Bonds11

About 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide

1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide (PubChem CID 70412963) has the molecular formula C22H32BrN3O and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide.

Molecular Properties

Compound Name1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
PubChem CID70412963
Molecular FormulaC22H32BrN3O
Molecular Weight434.42 g/mol
Exact Mass433.17
IUPAC Name1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
SMILESBr.CCCN(CCCCc1ccccc1)CCNC(=O)Nc1ccccc1
InChIInChI=1S/C22H31N3O.BrH/c1-2-17-25(18-10-9-13-20-11-5-3-6-12-20)19-16-23-22(26)24-21-14-7-4-8-15-21;/h3-8,11-12,14-15H,2,9-10,13,16-19H2,1H3,(H2,23,24,26);1H
InChIKeyGKMZCTLIMZYFRN-UHFFFAOYSA-N
XLogP5.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
1-[3-[bis[2-(4-chlorophenyl)ethyl]amino]propyl]-3-phenylurea
CID 22506194
1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium
CID 139204737
N-benzyl-N-[2-(phenylcarbamoylamino)ethyl]acetamide
CID 113054043
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193
1-dodecyl-3-phenylurea
CID 3697946
1-(4-aminophenyl)-3-(4-phenylbutyl)urea
CID 108897090
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide?
The IUPAC name of 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide (CID 70412963) is 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide.
What is the SMILES notation for 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide?
The canonical SMILES for 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide is Br.CCCN(CCCCc1ccccc1)CCNC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide?
The InChIKey is GKMZCTLIMZYFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.BrH/c1-2-17-25(18-10-9-13-20-11-5-3-6-12-20)19-16-23-22(26)24-21-14-7-4-8-15-21;/h3-8,11-12,14-15H,2,9-10,13,16-19H2,1H3,(H2,23,24,26);1H.
What are the key properties of 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide?
1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide has a molecular weight of 434.42 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide is sourced from PubChem (CID 70412963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).