3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea

C18H26ClN3O — CID 71879257

IUPAC3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(C)C(=O)NC2CCc3c(Cl)cccc32)CC1
InChIInChI=1S/C18H26ClN3O/c1-21-10-8-13(9-11-21)12-22(2)18(23)20-17-7-6-14-15(17)4-3-5-16(14)19/h3-5,13,17H,6-12H2,1-2H3,(H,20,23)
InChIKeyFCNUWQIKLWHUHD-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.31
Rot. Bonds3

About 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea

3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 71879257) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID71879257
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(C)C(=O)NC2CCc3c(Cl)cccc32)CC1
InChIInChI=1S/C18H26ClN3O/c1-21-10-8-13(9-11-21)12-22(2)18(23)20-17-7-6-14-15(17)4-3-5-16(14)19/h3-5,13,17H,6-12H2,1-2H3,(H,20,23)
InChIKeyFCNUWQIKLWHUHD-UHFFFAOYSA-N
XLogP3.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea (CID 71879257) is 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea is CN1CCC(CN(C)C(=O)NC2CCc3c(Cl)cccc32)CC1.
What is the InChIKey of 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is FCNUWQIKLWHUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-21-10-8-13(9-11-21)12-22(2)18(23)20-17-7-6-14-15(17)4-3-5-16(14)19/h3-5,13,17H,6-12H2,1-2H3,(H,20,23).
What are the key properties of 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 335.88 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 71879257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).