3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea

C18H28N2O2S — CID 97320497

IUPAC3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea
SMILESCCOCc1ccccc1NC(=O)N(C)[C@@H]1CC[C@@H](SCC)C1
InChIInChI=1S/C18H28N2O2S/c1-4-22-13-14-8-6-7-9-17(14)19-18(21)20(3)15-10-11-16(12-15)23-5-2/h6-9,15-16H,4-5,10-13H2,1-3H3,(H,19,21)/t15-,16-/m1/s1
InChIKeyWPEZBRZRLONFAI-HZPDHXFCSA-N
MW336.50 g/mol
LogP4.36
Rot. Bonds7

About 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea

3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea (PubChem CID 97320497) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea
PubChem CID97320497
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea
SMILESCCOCc1ccccc1NC(=O)N(C)[C@@H]1CC[C@@H](SCC)C1
InChIInChI=1S/C18H28N2O2S/c1-4-22-13-14-8-6-7-9-17(14)19-18(21)20(3)15-10-11-16(12-15)23-5-2/h6-9,15-16H,4-5,10-13H2,1-3H3,(H,19,21)/t15-,16-/m1/s1
InChIKeyWPEZBRZRLONFAI-HZPDHXFCSA-N
XLogP4.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-cycloheptyl-3-[2-(methoxymethyl)phenyl]-1-methylurea
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1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(ethoxymethyl)phenyl]-1-ethylurea
CID 60562675
N-[2-(ethoxymethyl)phenyl]-2-pyrrolidin-2-ylacetamide
CID 61370411
N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-N-methyl-3-(propanoylamino)benzamide
CID 97095251
2-[2-[[cyclopropyl-[(2S,3S)-3-methylpentan-2-yl]carbamoyl]amino]phenyl]-N,N-dimethylacetamide
CID 95635900
trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate
CID 96536767
N-[2-(ethoxymethyl)phenyl]-2-methoxypropanamide
CID 112686280

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea?
The IUPAC name of 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea (CID 97320497) is 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea.
What is the SMILES notation for 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea?
The canonical SMILES for 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea is CCOCc1ccccc1NC(=O)N(C)[C@@H]1CC[C@@H](SCC)C1.
What is the InChIKey of 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea?
The InChIKey is WPEZBRZRLONFAI-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-4-22-13-14-8-6-7-9-17(14)19-18(21)20(3)15-10-11-16(12-15)23-5-2/h6-9,15-16H,4-5,10-13H2,1-3H3,(H,19,21)/t15-,16-/m1/s1.
What are the key properties of 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea?
3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea has a molecular weight of 336.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethoxymethyl)phenyl]-1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-1-methylurea is sourced from PubChem (CID 97320497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).