3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea

C22H34ClN3O2 — CID 68619027

IUPAC3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
SMILESCN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C22H34ClN3O2/c1-22(2,3)24-21(27)25(4)14-16-12-18(13-16)28-19-9-7-8-17(20(19)23)15-26-10-5-6-11-26/h7-9,16,18H,5-6,10-15H2,1-4H3,(H,24,27)
InChIKeyDNJMPJSMFPFQRI-UHFFFAOYSA-N
MW407.99 g/mol
LogP4.53
Rot. Bonds6

About 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea

3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea (PubChem CID 68619027) has the molecular formula C22H34ClN3O2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
PubChem CID68619027
Molecular FormulaC22H34ClN3O2
Molecular Weight407.99 g/mol
Exact Mass407.23
IUPAC Name3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
SMILESCN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C22H34ClN3O2/c1-22(2,3)24-21(27)25(4)14-16-12-18(13-16)28-19-9-7-8-17(20(19)23)15-26-10-5-6-11-26/h7-9,16,18H,5-6,10-15H2,1-4H3,(H,24,27)
InChIKeyDNJMPJSMFPFQRI-UHFFFAOYSA-N
XLogP4.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane
CID 68620346
3-(2-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619321
3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68620439
1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 68620366
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3-dimethylbutanamide
CID 68618757
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 68619212
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
CID 68618704
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylpiperidine-1-sulfonamide
CID 68619498
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 91365860
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 68618622
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
CID 68620033
5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide
CID 68619090

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea?
The IUPAC name of 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea (CID 68619027) is 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea is CN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea?
The InChIKey is DNJMPJSMFPFQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O2/c1-22(2,3)24-21(27)25(4)14-16-12-18(13-16)28-19-9-7-8-17(20(19)23)15-26-10-5-6-11-26/h7-9,16,18H,5-6,10-15H2,1-4H3,(H,24,27).
What are the key properties of 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea?
3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea has a molecular weight of 407.99 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea is sourced from PubChem (CID 68619027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).