3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea

C21H34N2O3 — CID 86972546

IUPAC3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
SMILESCCOc1ccc(CN(C)C(=O)NCC2CCCOC2C(C)(C)C)cc1
InChIInChI=1S/C21H34N2O3/c1-6-25-18-11-9-16(10-12-18)15-23(5)20(24)22-14-17-8-7-13-26-19(17)21(2,3)4/h9-12,17,19H,6-8,13-15H2,1-5H3,(H,22,24)
InChIKeyGWUUVKGRRQAGOI-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.07
Rot. Bonds6

About 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea

3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea (PubChem CID 86972546) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
PubChem CID86972546
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
SMILESCCOc1ccc(CN(C)C(=O)NCC2CCCOC2C(C)(C)C)cc1
InChIInChI=1S/C21H34N2O3/c1-6-25-18-11-9-16(10-12-18)15-23(5)20(24)22-14-17-8-7-13-26-19(17)21(2,3)4/h9-12,17,19H,6-8,13-15H2,1-5H3,(H,22,24)
InChIKeyGWUUVKGRRQAGOI-UHFFFAOYSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid
CID 122002792
2-[(4-ethoxyphenyl)methyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 78793510
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111624384
3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea
CID 99809170
4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
CID 119330460
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111275509
2-[4-[[(2R,3R)-2-tert-butyloxan-3-yl]methylcarbamoyl]-2-ethoxyphenoxy]acetic acid
CID 125153084
2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119186015
N-[(2-tert-butyloxan-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide
CID 119135959
N-[(2-tert-butyloxan-3-yl)methyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 86972106
N-[1-[(2-tert-butyloxan-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 86971626
2-(4-ethoxyphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60997144

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea (CID 86972546) is 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea is CCOc1ccc(CN(C)C(=O)NCC2CCCOC2C(C)(C)C)cc1.
What is the InChIKey of 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea?
The InChIKey is GWUUVKGRRQAGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-6-25-18-11-9-16(10-12-18)15-23(5)20(24)22-14-17-8-7-13-26-19(17)21(2,3)4/h9-12,17,19H,6-8,13-15H2,1-5H3,(H,22,24).
What are the key properties of 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea?
3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea has a molecular weight of 362.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 86972546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).