1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea

C14H17BrN4O — CID 95045519

IUPAC1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
SMILESC[C@@H](Cn1ccnc1)NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C14H17BrN4O/c1-11(9-19-6-5-16-10-19)18-14(20)17-8-12-3-2-4-13(15)7-12/h2-7,10-11H,8-9H2,1H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyBQAHZXIXOWPWGG-NSHDSACASA-N
MW337.22 g/mol
LogP2.53
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea

1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea (PubChem CID 95045519) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
PubChem CID95045519
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
SMILESC[C@@H](Cn1ccnc1)NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C14H17BrN4O/c1-11(9-19-6-5-16-10-19)18-14(20)17-8-12-3-2-4-13(15)7-12/h2-7,10-11H,8-9H2,1H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyBQAHZXIXOWPWGG-NSHDSACASA-N
XLogP2.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-(2-pyridin-3-ylethyl)urea
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1-[3-(aminomethyl)phenyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 61481054
N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041
5-bromo-N-(1-imidazol-1-ylpropan-2-yl)-2-methylbenzamide
CID 65311773
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 94183170
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CID 82848910
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 94172337
1-[(2-ethoxy-3-pyridinyl)methyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 51082871
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95290068
1-(2-benzylpyrazol-3-yl)-3-[(2R)-1-imidazol-1-ylpropan-2-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea (CID 95045519) is 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea is C[C@@H](Cn1ccnc1)NC(=O)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The InChIKey is BQAHZXIXOWPWGG-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-11(9-19-6-5-16-10-19)18-14(20)17-8-12-3-2-4-13(15)7-12/h2-7,10-11H,8-9H2,1H3,(H2,17,18,20)/t11-/m0/s1.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea has a molecular weight of 337.22 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea is sourced from PubChem (CID 95045519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).