N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide

C23H31ClN4O2 — CID 68618704

IUPACN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)N(C)CC2CC(Oc3cccc(CN4CCCC4)c3Cl)C2)n1
InChIInChI=1S/C23H31ClN4O2/c1-17-8-11-28(25-17)16-22(29)26(2)14-18-12-20(13-18)30-21-7-5-6-19(23(21)24)15-27-9-3-4-10-27/h5-8,11,18,20H,3-4,9-10,12-16H2,1-2H3
InChIKeyYPCONLOCRWCUHE-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.76
Rot. Bonds8

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

N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide (PubChem CID 68618704) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
PubChem CID68618704
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC NameN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)N(C)CC2CC(Oc3cccc(CN4CCCC4)c3Cl)C2)n1
InChIInChI=1S/C23H31ClN4O2/c1-17-8-11-28(25-17)16-22(29)26(2)14-18-12-20(13-18)30-21-7-5-6-19(23(21)24)15-27-9-3-4-10-27/h5-8,11,18,20H,3-4,9-10,12-16H2,1-2H3
InChIKeyYPCONLOCRWCUHE-UHFFFAOYSA-N
XLogP3.76
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(3-fluorophenyl)-N-methylacetamide
CID 68619212
3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619027
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]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 91365860
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-fluoro-N-methylbenzenesulfonamide
CID 68618622
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
CID 68620033
(3,5-dimethyl-1,2-oxazol-4-yl) N-[[3-[2-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68620663

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide (CID 68618704) is N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide is Cc1ccn(CC(=O)N(C)CC2CC(Oc3cccc(CN4CCCC4)c3Cl)C2)n1.
What is the InChIKey of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide?
The InChIKey is YPCONLOCRWCUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-17-8-11-28(25-17)16-22(29)26(2)14-18-12-20(13-18)30-21-7-5-6-19(23(21)24)15-27-9-3-4-10-27/h5-8,11,18,20H,3-4,9-10,12-16H2,1-2H3.
What are the key properties of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide?
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide has a molecular weight of 430.98 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 68618704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).