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

C15H18Cl2N2O — CID 40648977

IUPAC1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O/c16-12-3-4-14(13(17)7-12)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-/m0/s1
InChIKeyAJTXFFXBPIABIW-AXFHLTTASA-N
MW313.23 g/mol
LogP4.55
Rot. Bonds3

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

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 40648977) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
PubChem CID40648977
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O/c16-12-3-4-14(13(17)7-12)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-/m0/s1
InChIKeyAJTXFFXBPIABIW-AXFHLTTASA-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,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea with MolForge

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Related Compounds

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648978
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-difluorophenyl)urea
CID 124922617
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea
CID 98157357
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-2-hydrazinylbenzamide
CID 63686504
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-2-fluorobenzamide
CID 62613246
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
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-2-hydroxybenzamide
CID 55232835
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758
2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chlorobenzamide
CID 63687169
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-5-chlorobenzamide
CID 113229608
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-2-iodobenzamide
CID 113229546

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea (CID 40648977) is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea is O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is AJTXFFXBPIABIW-AXFHLTTASA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c16-12-3-4-14(13(17)7-12)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-/m0/s1.
What are the key properties of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea?
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-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,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 40648977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).