1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea

C22H24Br4N4O2 — CID 10122790

IUPAC1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESO=C(NCC1CCCC(CNC(=O)Nc2cc(Br)cc(Br)c2)C1)Nc1cc(Br)cc(Br)c1
InChIInChI=1S/C22H24Br4N4O2/c23-15-5-16(24)8-19(7-15)29-21(31)27-11-13-2-1-3-14(4-13)12-28-22(32)30-20-9-17(25)6-18(26)10-20/h5-10,13-14H,1-4,11-12H2,(H2,27,29,31)(H2,28,30,32)
InChIKeyLEFIHZJJFAGSEU-UHFFFAOYSA-N
MW696.08 g/mol
LogP7.49
Rot. Bonds6

About 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea

1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea (PubChem CID 10122790) has the molecular formula C22H24Br4N4O2 and a molecular weight of 696.08 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
PubChem CID10122790
Molecular FormulaC22H24Br4N4O2
Molecular Weight696.08 g/mol
Exact Mass691.86
IUPAC Name1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESO=C(NCC1CCCC(CNC(=O)Nc2cc(Br)cc(Br)c2)C1)Nc1cc(Br)cc(Br)c1
InChIInChI=1S/C22H24Br4N4O2/c23-15-5-16(24)8-19(7-15)29-21(31)27-11-13-2-1-3-14(4-13)12-28-22(32)30-20-9-17(25)6-18(26)10-20/h5-10,13-14H,1-4,11-12H2,(H2,27,29,31)(H2,28,30,32)
InChIKeyLEFIHZJJFAGSEU-UHFFFAOYSA-N
XLogP7.49
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea with MolForge

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Related Compounds

1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111476022
1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566
1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43834026
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane
CID 142187477
1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27138030
3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021324
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The IUPAC name of 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea (CID 10122790) is 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The canonical SMILES for 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea is O=C(NCC1CCCC(CNC(=O)Nc2cc(Br)cc(Br)c2)C1)Nc1cc(Br)cc(Br)c1.
What is the InChIKey of 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The InChIKey is LEFIHZJJFAGSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br4N4O2/c23-15-5-16(24)8-19(7-15)29-21(31)27-11-13-2-1-3-14(4-13)12-28-22(32)30-20-9-17(25)6-18(26)10-20/h5-10,13-14H,1-4,11-12H2,(H2,27,29,31)(H2,28,30,32).
What are the key properties of 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea has a molecular weight of 696.08 g/mol, XLogP of 7.49, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea is sourced from PubChem (CID 10122790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).