3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea

C19H36N2O2 — CID 99809170

IUPAC3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea
SMILESCN(C(=O)NC[C@@H]1CCCO[C@H]1C(C)(C)C)C1CCCCCC1
InChIInChI=1S/C19H36N2O2/c1-19(2,3)17-15(10-9-13-23-17)14-20-18(22)21(4)16-11-7-5-6-8-12-16/h15-17H,5-14H2,1-4H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyGGLIQAFVDOZMCE-DOTOQJQBSA-N
MW324.51 g/mol
LogP4.19
Rot. Bonds3

About 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea

3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea (PubChem CID 99809170) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea.

Molecular Properties

Compound Name3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea
PubChem CID99809170
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea
SMILESCN(C(=O)NC[C@@H]1CCCO[C@H]1C(C)(C)C)C1CCCCCC1
InChIInChI=1S/C19H36N2O2/c1-19(2,3)17-15(10-9-13-23-17)14-20-18(22)21(4)16-11-7-5-6-8-12-16/h15-17H,5-14H2,1-4H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyGGLIQAFVDOZMCE-DOTOQJQBSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid
CID 122002792
1-cyclohexyl-1-methyl-3-(oxan-4-ylmethyl)urea
CID 108912761
1-amino-N-[(2-tert-butyloxan-3-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119795864
3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
CID 86972546
7-amino-N-[(2-tert-butyloxan-3-yl)methyl]heptanamide;hydrochloride
CID 119795866
4-amino-N-[(2-tert-butyloxan-3-yl)methyl]-3-methoxybutanamide
CID 120592868
4-[[[cyclohexyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79524949
1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
CID 111428538
3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119160679
(3aR,7aR)-N-[[(2R,3R)-2-tert-butyloxan-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 124857687
3-[[cyclohexyl(methyl)carbamoyl]amino]-2,2-dimethylpropanoic acid
CID 113308086
N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 99809011

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea?
The IUPAC name of 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea (CID 99809170) is 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea.
What is the SMILES notation for 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea?
The canonical SMILES for 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea is CN(C(=O)NC[C@@H]1CCCO[C@H]1C(C)(C)C)C1CCCCCC1.
What is the InChIKey of 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea?
The InChIKey is GGLIQAFVDOZMCE-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-19(2,3)17-15(10-9-13-23-17)14-20-18(22)21(4)16-11-7-5-6-8-12-16/h15-17H,5-14H2,1-4H3,(H,20,22)/t15-,17+/m0/s1.
What are the key properties of 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea?
3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea has a molecular weight of 324.51 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea is sourced from PubChem (CID 99809170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).