N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide

C21H31ClN2O3 — CID 68633473

IUPACN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide
SMILESCOC(C)CC(=O)NCC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1
InChIInChI=1S/C21H31ClN2O3/c1-15(26-2)10-20(25)23-13-16-11-18(12-16)27-19-7-5-6-17(21(19)22)14-24-8-3-4-9-24/h5-7,15-16,18H,3-4,8-14H2,1-2H3,(H,23,25)
InChIKeyXITAJSIUOMGXJD-UHFFFAOYSA-N
MW394.94 g/mol
LogP3.63
Rot. Bonds9

About N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide

N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide (PubChem CID 68633473) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide.

Molecular Properties

Compound NameN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide
PubChem CID68633473
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC NameN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide
SMILESCOC(C)CC(=O)NCC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1
InChIInChI=1S/C21H31ClN2O3/c1-15(26-2)10-20(25)23-13-16-11-18(12-16)27-19-7-5-6-17(21(19)22)14-24-8-3-4-9-24/h5-7,15-16,18H,3-4,8-14H2,1-2H3,(H,23,25)
InChIKeyXITAJSIUOMGXJD-UHFFFAOYSA-N
XLogP3.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3-dimethylbutanamide
CID 68618757
[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane
CID 68620346
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2,6-bis(fluoromethyl)benzenesulfonamide
CID 69126016
3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619027
3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68620439
3-(2-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619321
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylpiperidine-1-sulfonamide
CID 68619498
1-[3-[2-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]-N-methylmethanamine
CID 68619381
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 91365860
1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 68620366
5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide
CID 68619090
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 68618622

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide?
The IUPAC name of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide (CID 68633473) is N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide.
What is the SMILES notation for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide?
The canonical SMILES for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide is COC(C)CC(=O)NCC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1.
What is the InChIKey of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide?
The InChIKey is XITAJSIUOMGXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-15(26-2)10-20(25)23-13-16-11-18(12-16)27-19-7-5-6-17(21(19)22)14-24-8-3-4-9-24/h5-7,15-16,18H,3-4,8-14H2,1-2H3,(H,23,25).
What are the key properties of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide?
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide has a molecular weight of 394.94 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-methoxybutanamide is sourced from PubChem (CID 68633473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).