3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea

C20H33N3O3 — CID 131945280

IUPAC3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea
SMILESCCOc1cc(CN(C)C(=O)NC2CCN(C(C)(C)C)C2)ccc1OC
InChIInChI=1S/C20H33N3O3/c1-7-26-18-12-15(8-9-17(18)25-6)13-22(5)19(24)21-16-10-11-23(14-16)20(2,3)4/h8-9,12,16H,7,10-11,13-14H2,1-6H3,(H,21,24)
InChIKeyWFOYCJJDAXLFCD-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.11
Rot. Bonds6

About 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea

3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 131945280) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea
PubChem CID131945280
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea
SMILESCCOc1cc(CN(C)C(=O)NC2CCN(C(C)(C)C)C2)ccc1OC
InChIInChI=1S/C20H33N3O3/c1-7-26-18-12-15(8-9-17(18)25-6)13-22(5)19(24)21-16-10-11-23(14-16)20(2,3)4/h8-9,12,16H,7,10-11,13-14H2,1-6H3,(H,21,24)
InChIKeyWFOYCJJDAXLFCD-UHFFFAOYSA-N
XLogP3.11
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea with MolForge

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Related Compounds

N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3-ethoxy-4-methoxy-N-methylbenzamide
CID 38394612
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 87040459
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134865
3-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]-1,1-dimethylurea
CID 108566557
2-(4-aminopiperidin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 119907892
3-cyclopropyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095862
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea
CID 146087686
3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095856
3-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86916160
tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 158787705
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671
3-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea
CID 119072115

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea (CID 131945280) is 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea is CCOc1cc(CN(C)C(=O)NC2CCN(C(C)(C)C)C2)ccc1OC.
What is the InChIKey of 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is WFOYCJJDAXLFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-7-26-18-12-15(8-9-17(18)25-6)13-22(5)19(24)21-16-10-11-23(14-16)20(2,3)4/h8-9,12,16H,7,10-11,13-14H2,1-6H3,(H,21,24).
What are the key properties of 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea?
3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 363.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 131945280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).