1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea

C21H25BrN4O — CID 42709157

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea
SMILESO=C(Nc1cccc(Br)c1)N(CCCn1ccnc1)CC1CC2C=CC1C2
InChIInChI=1S/C21H25BrN4O/c22-19-3-1-4-20(13-19)24-21(27)26(9-2-8-25-10-7-23-15-25)14-18-12-16-5-6-17(18)11-16/h1,3-7,10,13,15-18H,2,8-9,11-12,14H2,(H,24,27)
InChIKeyMZDBHARCVSTNQK-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.78
Rot. Bonds7

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea (PubChem CID 42709157) has the molecular formula C21H25BrN4O and a molecular weight of 429.36 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea
PubChem CID42709157
Molecular FormulaC21H25BrN4O
Molecular Weight429.36 g/mol
Exact Mass428.12
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea
SMILESO=C(Nc1cccc(Br)c1)N(CCCn1ccnc1)CC1CC2C=CC1C2
InChIInChI=1S/C21H25BrN4O/c22-19-3-1-4-20(13-19)24-21(27)26(9-2-8-25-10-7-23-15-25)14-18-12-16-5-6-17(18)11-16/h1,3-7,10,13,15-18H,2,8-9,11-12,14H2,(H,24,27)
InChIKeyMZDBHARCVSTNQK-UHFFFAOYSA-N
XLogP4.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42699768
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline
CID 43762851
3-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699799
3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea
CID 4204238
3-(3-bromophenyl)-1-heptyl-1-propylurea
CID 141136660
N-(3-imidazol-1-ylpropyl)-N'-(3-methylphenyl)oxamide
CID 2890255
3-(3-bromophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 52910304
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
CID 51044200
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)urea
CID 47023595
1-[(3-bromophenyl)methyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide
CID 43925987
2-[(3-bromophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978714

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea (CID 42709157) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea is O=C(Nc1cccc(Br)c1)N(CCCn1ccnc1)CC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea?
The InChIKey is MZDBHARCVSTNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O/c22-19-3-1-4-20(13-19)24-21(27)26(9-2-8-25-10-7-23-15-25)14-18-12-16-5-6-17(18)11-16/h1,3-7,10,13,15-18H,2,8-9,11-12,14H2,(H,24,27).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea has a molecular weight of 429.36 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 42709157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).