1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea

C16H21BrN2O — CID 98448632

IUPAC1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea
SMILESC[C@H](NC(=O)Nc1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H21BrN2O/c1-10(13-9-11-6-7-12(13)8-11)18-16(20)19-15-5-3-2-4-14(15)17/h2-5,10-13H,6-9H2,1H3,(H2,18,19,20)/t10-,11-,12-,13-/m0/s1
InChIKeyIPYLRZNOWBRKOU-CYDGBPFRSA-N
MW337.26 g/mol
LogP4.40
Rot. Bonds3

About 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea

1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea (PubChem CID 98448632) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea
PubChem CID98448632
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea
SMILESC[C@H](NC(=O)Nc1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H21BrN2O/c1-10(13-9-11-6-7-12(13)8-11)18-16(20)19-15-5-3-2-4-14(15)17/h2-5,10-13H,6-9H2,1H3,(H2,18,19,20)/t10-,11-,12-,13-/m0/s1
InChIKeyIPYLRZNOWBRKOU-CYDGBPFRSA-N
XLogP4.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea with MolForge

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Related Compounds

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-naphthalen-1-ylurea
CID 18285320
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,3-dimethylphenyl)urea
CID 6465340
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
CID 98329753
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-chlorophenyl)urea
CID 3091316
(1R,2R,4R)-N-(2-bromophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6952490
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228227
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228228
methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108512533
(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine
CID 129428903
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-iodobenzamide
CID 98288356
4-benzamido-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 46561078

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea?
The IUPAC name of 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea (CID 98448632) is 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea?
The canonical SMILES for 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea is C[C@H](NC(=O)Nc1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea?
The InChIKey is IPYLRZNOWBRKOU-CYDGBPFRSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-10(13-9-11-6-7-12(13)8-11)18-16(20)19-15-5-3-2-4-14(15)17/h2-5,10-13H,6-9H2,1H3,(H2,18,19,20)/t10-,11-,12-,13-/m0/s1.
What are the key properties of 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea?
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea has a molecular weight of 337.26 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea is sourced from PubChem (CID 98448632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).