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

C15H18Cl2N2O — CID 98157357

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O/c16-13-4-3-12(7-14(13)17)19-15(20)18-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8H2,(H2,18,19,20)/t9-,10-,11+/m1/s1
InChIKeyHFGBGXHDTDVYAH-MXWKQRLJSA-N
MW313.23 g/mol
LogP4.55
Rot. Bonds3

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

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 98157357) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea
PubChem CID98157357
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O/c16-13-4-3-12(7-14(13)17)19-15(20)18-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8H2,(H2,18,19,20)/t9-,10-,11+/m1/s1
InChIKeyHFGBGXHDTDVYAH-MXWKQRLJSA-N
XLogP4.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea with MolForge

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Related Compounds

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 98153955
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(4-fluorophenyl)urea
CID 43835669
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea
CID 98153440
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648977
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648978
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 21174252
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228228
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228227
5-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chlorobenzamide
CID 63687178

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea (CID 98157357) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea is O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is HFGBGXHDTDVYAH-MXWKQRLJSA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c16-13-4-3-12(7-14(13)17)19-15(20)18-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8H2,(H2,18,19,20)/t9-,10-,11+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 313.23 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 98157357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).