1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea

C22H24BrN3O — CID 3910490

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C22H24BrN3O/c1-17(2)26(22(27)24-21-13-7-6-12-20(21)23)16-19-11-8-14-25(19)15-18-9-4-3-5-10-18/h3-14,17H,15-16H2,1-2H3,(H,24,27)
InChIKeyMGQOIUWASHDNQJ-UHFFFAOYSA-N
MW426.36 g/mol
LogP5.74
Rot. Bonds6

About 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea

1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea (PubChem CID 3910490) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
PubChem CID3910490
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C22H24BrN3O/c1-17(2)26(22(27)24-21-13-7-6-12-20(21)23)16-19-11-8-14-25(19)15-18-9-4-3-5-10-18/h3-14,17H,15-16H2,1-2H3,(H,24,27)
InChIKeyMGQOIUWASHDNQJ-UHFFFAOYSA-N
XLogP5.74
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-methoxyphenyl)-1-propan-2-ylurea
CID 5004294
1-benzyl-3-(2-bromophenyl)-1-propan-2-ylurea
CID 108868724
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea
CID 4299345
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330
1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 3915867
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3992249
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-propan-2-ylacetamide
CID 810212
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-propan-2-ylbenzamide
CID 5004292
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663076
3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243859
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea (CID 3910490) is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea is CC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea?
The InChIKey is MGQOIUWASHDNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-17(2)26(22(27)24-21-13-7-6-12-20(21)23)16-19-11-8-14-25(19)15-18-9-4-3-5-10-18/h3-14,17H,15-16H2,1-2H3,(H,24,27).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea?
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea has a molecular weight of 426.36 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea is sourced from PubChem (CID 3910490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).