3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea

C13H26N2O — CID 95338254

IUPAC3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea
SMILESCCCC[C@H]1CCC[C@H]1NC(=O)N(C)CC
InChIInChI=1S/C13H26N2O/c1-4-6-8-11-9-7-10-12(11)14-13(16)15(3)5-2/h11-12H,4-10H2,1-3H3,(H,14,16)/t11-,12+/m0/s1
InChIKeyYAPWWENOOQGYQV-NWDGAFQWSA-N
MW226.36 g/mol
LogP3.01
Rot. Bonds5

About 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea

3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea (PubChem CID 95338254) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea
PubChem CID95338254
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea
SMILESCCCC[C@H]1CCC[C@H]1NC(=O)N(C)CC
InChIInChI=1S/C13H26N2O/c1-4-6-8-11-9-7-10-12(11)14-13(16)15(3)5-2/h11-12H,4-10H2,1-3H3,(H,14,16)/t11-,12+/m0/s1
InChIKeyYAPWWENOOQGYQV-NWDGAFQWSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Ethylhexyl cyclohexyl urea
CID 4657034
rac-3-methyl-1-((1R,2S)-2-methylcyclohexyl)urea
CID 138008216
1-(4-Ethylcyclohexyl)-3-propylurea
CID 6470789
3-(2-Butylcyclopentyl)-1-ethyl-1-methylurea
CID 56801089
1-Ethyl-1-methyl-3-(2-propylcyclohexyl)urea
CID 56801156
1-(cyclopentylmethyl)-3-[(1S)-1-cyclopropylethyl]urea
CID 96471073
1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-propan-2-ylurea
CID 164639619
1-Methyl-3-(3-methylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea
CID 68260672
3-(3-Ethylcyclopentyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 68260685
1-(2-Fluoroethyl)-3-(3-methylcyclopentyl)urea
CID 89139721
1-(2,3-Dimethylcyclopentyl)-3-(2-fluoroethyl)urea
CID 89139725
Ethane;1-methyl-3-(3-methylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea
CID 144220812

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea (CID 95338254) is 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea is CCCC[C@H]1CCC[C@H]1NC(=O)N(C)CC.
What is the InChIKey of 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea?
The InChIKey is YAPWWENOOQGYQV-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-6-8-11-9-7-10-12(11)14-13(16)15(3)5-2/h11-12H,4-10H2,1-3H3,(H,14,16)/t11-,12+/m0/s1.
What are the key properties of 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea?
3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea has a molecular weight of 226.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 95338254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).