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

C16H20Cl2N2O — CID 98228227

IUPAC1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
SMILESC[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H20Cl2N2O/c1-9(13-7-10-2-3-11(13)6-10)19-16(21)20-12-4-5-14(17)15(18)8-12/h4-5,8-11,13H,2-3,6-7H2,1H3,(H2,19,20,21)/t9-,10-,11-,13-/m0/s1
InChIKeyQQKRIDPKLWUPHG-ZPFDUUQYSA-N
MW327.26 g/mol
LogP4.94
Rot. Bonds3

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

1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 98228227) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
PubChem CID98228227
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.26 g/mol
Exact Mass326.10
IUPAC Name1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
SMILESC[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H20Cl2N2O/c1-9(13-7-10-2-3-11(13)6-10)19-16(21)20-12-4-5-14(17)15(18)8-12/h4-5,8-11,13H,2-3,6-7H2,1H3,(H2,19,20,21)/t9-,10-,11-,13-/m0/s1
InChIKeyQQKRIDPKLWUPHG-ZPFDUUQYSA-N
XLogP4.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228228
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-chlorophenyl)urea
CID 3091316
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 98592255
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea
CID 98157357
2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide
CID 47033715
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,3-dimethylphenyl)urea
CID 6465340
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea
CID 98448632
(2R)-2-(4-acetamidoanilino)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98613619
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,4-dichlorophenyl)oxamide
CID 108502946
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea (CID 98228227) is 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea is C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)[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-(3,4-dichlorophenyl)urea?
The InChIKey is QQKRIDPKLWUPHG-ZPFDUUQYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O/c1-9(13-7-10-2-3-11(13)6-10)19-16(21)20-12-4-5-14(17)15(18)8-12/h4-5,8-11,13H,2-3,6-7H2,1H3,(H2,19,20,21)/t9-,10-,11-,13-/m0/s1.
What are the key properties of 1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea?
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 327.26 g/mol, XLogP of 4.94, 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-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 98228227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).