1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea

C21H35N3O3S — CID 55769265

IUPAC1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCC(C)Cc1ccc(C(NC(=O)NC2CCN(S(C)(=O)=O)CC2)C(C)C)cc1
InChIInChI=1S/C21H35N3O3S/c1-15(2)14-17-6-8-18(9-7-17)20(16(3)4)23-21(25)22-19-10-12-24(13-11-19)28(5,26)27/h6-9,15-16,19-20H,10-14H2,1-5H3,(H2,22,23,25)
InChIKeyHIVLMTZDMHVVDT-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.31
Rot. Bonds7

About 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea

1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 55769265) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID55769265
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCC(C)Cc1ccc(C(NC(=O)NC2CCN(S(C)(=O)=O)CC2)C(C)C)cc1
InChIInChI=1S/C21H35N3O3S/c1-15(2)14-17-6-8-18(9-7-17)20(16(3)4)23-21(25)22-19-10-12-24(13-11-19)28(5,26)27/h6-9,15-16,19-20H,10-14H2,1-5H3,(H2,22,23,25)
InChIKeyHIVLMTZDMHVVDT-UHFFFAOYSA-N
XLogP3.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropanamide;hydrochloride
CID 119276757
1-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-[1-(2-phenylethyl)piperidin-4-yl]urea
CID 56930892
1-cyclopentyl-3-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41327503
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea
CID 60543923
1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea
CID 129370926
1-[1-(4-chlorophenyl)ethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 42954561
1-(3,3-diphenylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 31989348
1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
CID 110706203
4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
CID 122030055
N-[1-(4-bromophenyl)propan-2-yl]-1-methylsulfonylpiperidin-4-amine
CID 103779237
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
CID 110823299
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 95877731

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea (CID 55769265) is 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea is CC(C)Cc1ccc(C(NC(=O)NC2CCN(S(C)(=O)=O)CC2)C(C)C)cc1.
What is the InChIKey of 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is HIVLMTZDMHVVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-15(2)14-17-6-8-18(9-7-17)20(16(3)4)23-21(25)22-19-10-12-24(13-11-19)28(5,26)27/h6-9,15-16,19-20H,10-14H2,1-5H3,(H2,22,23,25).
What are the key properties of 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 409.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 55769265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).