1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea

C21H36N4O3S — CID 24732280

IUPAC1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCN(C)C)C1CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C21H36N4O3S/c1-17(2)22-21(26)25(15-14-23(3)4)19-10-12-24(13-11-19)16-18-8-6-7-9-20(18)29(5,27)28/h6-9,17,19H,10-16H2,1-5H3,(H,22,26)
InChIKeyHLCLNWLWAGOLPQ-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.04
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea

1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea (PubChem CID 24732280) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea
PubChem CID24732280
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCN(C)C)C1CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C21H36N4O3S/c1-17(2)22-21(26)25(15-14-23(3)4)19-10-12-24(13-11-19)16-18-8-6-7-9-20(18)29(5,27)28/h6-9,17,19H,10-16H2,1-5H3,(H,22,26)
InChIKeyHLCLNWLWAGOLPQ-UHFFFAOYSA-N
XLogP2.04
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea (CID 24732280) is 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)N(CCN(C)C)C1CCN(Cc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea?
The InChIKey is HLCLNWLWAGOLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-17(2)22-21(26)25(15-14-23(3)4)19-10-12-24(13-11-19)16-18-8-6-7-9-20(18)29(5,27)28/h6-9,17,19H,10-16H2,1-5H3,(H,22,26).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea?
1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea has a molecular weight of 424.61 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 24732280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).