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

C11H20N2O — CID 27276337

IUPAC1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H20N2O/c1-2-12-11(14)13-7-10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3,(H2,12,13,14)/t8-,9+,10-/m0/s1
InChIKeyMCGDTTKFHLHGPO-AEJSXWLSSA-N
MW196.29 g/mol
LogP1.74
Rot. Bonds3

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

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea (PubChem CID 27276337) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
PubChem CID27276337
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H20N2O/c1-2-12-11(14)13-7-10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3,(H2,12,13,14)/t8-,9+,10-/m0/s1
InChIKeyMCGDTTKFHLHGPO-AEJSXWLSSA-N
XLogP1.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515
3-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)propanoic acid
CID 55231648
2-[(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)methyl]pentanoic acid
CID 65226271
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-cyclohexylurea
CID 26974944
N-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)-2-chloroacetamide
CID 63684817
4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007519
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloropropanamide
CID 63683466
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
5-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-5-oxopentanoic acid
CID 63682016
2-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutanamide
CID 114290714
(2S)-5-amino-2-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-5-oxopentanoic acid
CID 63682389

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea?
The IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea (CID 27276337) is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea is CCNC(=O)NC[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea?
The InChIKey is MCGDTTKFHLHGPO-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H20N2O/c1-2-12-11(14)13-7-10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3,(H2,12,13,14)/t8-,9+,10-/m0/s1.
What are the key properties of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea?
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea has a molecular weight of 196.29 g/mol, XLogP of 1.74, 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-ethylurea is sourced from PubChem (CID 27276337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).