1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea

C17H27N3O4S — CID 51130146

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
SMILESCOCc1cccc(CNC(=O)NCC2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C17H27N3O4S/c1-24-13-16-5-3-4-15(10-16)12-19-17(21)18-11-14-6-8-20(9-7-14)25(2,22)23/h3-5,10,14H,6-9,11-13H2,1-2H3,(H2,18,19,21)
InChIKeyKDPOCGLYEILABX-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.30
Rot. Bonds7

About 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea

1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea (PubChem CID 51130146) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
PubChem CID51130146
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
SMILESCOCc1cccc(CNC(=O)NCC2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C17H27N3O4S/c1-24-13-16-5-3-4-15(10-16)12-19-17(21)18-11-14-6-8-20(9-7-14)25(2,22)23/h3-5,10,14H,6-9,11-13H2,1-2H3,(H2,18,19,21)
InChIKeyKDPOCGLYEILABX-UHFFFAOYSA-N
XLogP1.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 51130150
N-[[3-(methoxymethyl)phenyl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 55727564
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
N-[(3-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 5123401
1-[1-[3-(methoxymethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977844
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
N-[(3-chlorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603278
1-(2-hydroxypentyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 111338040
1-(cyclopropylmethyl)-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]urea
CID 122134358
2-(2-methylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]acetamide
CID 110736272
trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate
CID 99816213

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea (CID 51130146) is 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea is COCc1cccc(CNC(=O)NCC2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea?
The InChIKey is KDPOCGLYEILABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-24-13-16-5-3-4-15(10-16)12-19-17(21)18-11-14-6-8-20(9-7-14)25(2,22)23/h3-5,10,14H,6-9,11-13H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea?
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea has a molecular weight of 369.49 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 51130146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).