3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea

C17H27N3O2 — CID 129377916

IUPAC3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea
SMILESCCO[C@@H]1C[C@H](NC(=O)N(C)[C@H](C)c2ccccn2)C1(C)C
InChIInChI=1S/C17H27N3O2/c1-6-22-15-11-14(17(15,3)4)19-16(21)20(5)12(2)13-9-7-8-10-18-13/h7-10,12,14-15H,6,11H2,1-5H3,(H,19,21)/t12-,14+,15-/m1/s1
InChIKeyCVXMJKIOUTYHCH-VHDGCEQUSA-N
MW305.42 g/mol
LogP2.99
Rot. Bonds5

About 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea

3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea (PubChem CID 129377916) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea.

Molecular Properties

Compound Name3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea
PubChem CID129377916
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea
SMILESCCO[C@@H]1C[C@H](NC(=O)N(C)[C@H](C)c2ccccn2)C1(C)C
InChIInChI=1S/C17H27N3O2/c1-6-22-15-11-14(17(15,3)4)19-16(21)20(5)12(2)13-9-7-8-10-18-13/h7-10,12,14-15H,6,11H2,1-5H3,(H,19,21)/t12-,14+,15-/m1/s1
InChIKeyCVXMJKIOUTYHCH-VHDGCEQUSA-N
XLogP2.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea with MolForge

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Related Compounds

3-ethoxy-2,2-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]cyclobutan-1-amine
CID 81401968
1-methyl-1-(1-pyridin-2-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 86861324
2-amino-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 96555130
1-benzyl-3-(3-methoxyspiro[3.3]heptan-1-yl)-1-(1-pyridin-2-ylethyl)urea
CID 167798156
3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-1-methyl-1-[(1S)-1-pyridin-2-ylethyl]urea
CID 96516588
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxypyridin-2-amine
CID 103932429
1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861444
N,2-dimethyl-N-(1-pyridin-2-ylethyl)propanamide
CID 163258537
3-[2-(diethylsulfamoyl)ethyl]-1-methyl-1-[(1S)-1-pyridin-2-ylethyl]urea
CID 95614918
2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-N,N-diethylpropanamide
CID 64688946
1-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861386
3-[methyl(1-pyridin-2-ylethyl)amino]butanoic acid
CID 110838590

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea?
The IUPAC name of 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea (CID 129377916) is 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea.
What is the SMILES notation for 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea?
The canonical SMILES for 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea is CCO[C@@H]1C[C@H](NC(=O)N(C)[C@H](C)c2ccccn2)C1(C)C.
What is the InChIKey of 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea?
The InChIKey is CVXMJKIOUTYHCH-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-6-22-15-11-14(17(15,3)4)19-16(21)20(5)12(2)13-9-7-8-10-18-13/h7-10,12,14-15H,6,11H2,1-5H3,(H,19,21)/t12-,14+,15-/m1/s1.
What are the key properties of 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea?
3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea is sourced from PubChem (CID 129377916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).