3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C26H30BrN3O — CID 42663078

IUPAC3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1cccc(Cn2cccc2CN(C(=O)Nc2ccccc2Br)C2CCCCC2)c1
InChIInChI=1S/C26H30BrN3O/c1-20-9-7-10-21(17-20)18-29-16-8-13-23(29)19-30(22-11-3-2-4-12-22)26(31)28-25-15-6-5-14-24(25)27/h5-10,13-17,22H,2-4,11-12,18-19H2,1H3,(H,28,31)
InChIKeyULSYWCPSGLPZBO-UHFFFAOYSA-N
MW480.45 g/mol
LogP6.97
Rot. Bonds6

About 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 42663078) has the molecular formula C26H30BrN3O and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID42663078
Molecular FormulaC26H30BrN3O
Molecular Weight480.45 g/mol
Exact Mass479.16
IUPAC Name3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1cccc(Cn2cccc2CN(C(=O)Nc2ccccc2Br)C2CCCCC2)c1
InChIInChI=1S/C26H30BrN3O/c1-20-9-7-10-21(17-20)18-29-16-8-13-23(29)19-30(22-11-3-2-4-12-22)26(31)28-25-15-6-5-14-24(25)27/h5-10,13-17,22H,2-4,11-12,18-19H2,1H3,(H,28,31)
InChIKeyULSYWCPSGLPZBO-UHFFFAOYSA-N
XLogP6.97
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663076
1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42762818
1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4001174
3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243859
1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3898974
N-cyclohexyl-4-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4552886
N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 5126941
N-cyclohexyl-3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3457406
3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762652
3-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 5214315
1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
CID 42762814
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
CID 3910490

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 42663078) is 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1cccc(Cn2cccc2CN(C(=O)Nc2ccccc2Br)C2CCCCC2)c1.
What is the InChIKey of 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is ULSYWCPSGLPZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O/c1-20-9-7-10-21(17-20)18-29-16-8-13-23(29)19-30(22-11-3-2-4-12-22)26(31)28-25-15-6-5-14-24(25)27/h5-10,13-17,22H,2-4,11-12,18-19H2,1H3,(H,28,31).
What are the key properties of 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 480.45 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 42663078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).