1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea

C22H22ClN3O2 — CID 132972757

IUPAC1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea
SMILESN#Cc1ccc(C2(NC(=O)Nc3cc4c(cc3Cl)CCC4)CCOCC2)cc1
InChIInChI=1S/C22H22ClN3O2/c23-19-12-16-2-1-3-17(16)13-20(19)25-21(27)26-22(8-10-28-11-9-22)18-6-4-15(14-24)5-7-18/h4-7,12-13H,1-3,8-11H2,(H2,25,26,27)
InChIKeyYMPLHYUQVWHLDZ-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.53
Rot. Bonds3

About 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea

1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea (PubChem CID 132972757) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea
PubChem CID132972757
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea
SMILESN#Cc1ccc(C2(NC(=O)Nc3cc4c(cc3Cl)CCC4)CCOCC2)cc1
InChIInChI=1S/C22H22ClN3O2/c23-19-12-16-2-1-3-17(16)13-20(19)25-21(27)26-22(8-10-28-11-9-22)18-6-4-15(14-24)5-7-18/h4-7,12-13H,1-3,8-11H2,(H2,25,26,27)
InChIKeyYMPLHYUQVWHLDZ-UHFFFAOYSA-N
XLogP4.53
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea (CID 132972757) is 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea is N#Cc1ccc(C2(NC(=O)Nc3cc4c(cc3Cl)CCC4)CCOCC2)cc1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea?
The InChIKey is YMPLHYUQVWHLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-19-12-16-2-1-3-17(16)13-20(19)25-21(27)26-22(8-10-28-11-9-22)18-6-4-15(14-24)5-7-18/h4-7,12-13H,1-3,8-11H2,(H2,25,26,27).
What are the key properties of 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea?
1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea has a molecular weight of 395.89 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[4-(4-cyanophenyl)oxan-4-yl]urea is sourced from PubChem (CID 132972757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).