3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea

C18H26N2O3 — CID 124729741

IUPAC3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea
SMILESCOc1ccc2c(c1NC(=O)N(C)C[C@@H]1CCCOC1)CCC2
InChIInChI=1S/C18H26N2O3/c1-20(11-13-5-4-10-23-12-13)18(21)19-17-15-7-3-6-14(15)8-9-16(17)22-2/h8-9,13H,3-7,10-12H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyGPYMGZHRFXWYAW-ZDUSSCGKSA-N
MW318.42 g/mol
LogP3.07
Rot. Bonds4

About 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea

3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea (PubChem CID 124729741) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea
PubChem CID124729741
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea
SMILESCOc1ccc2c(c1NC(=O)N(C)C[C@@H]1CCCOC1)CCC2
InChIInChI=1S/C18H26N2O3/c1-20(11-13-5-4-10-23-12-13)18(21)19-17-15-7-3-6-14(15)8-9-16(17)22-2/h8-9,13H,3-7,10-12H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyGPYMGZHRFXWYAW-ZDUSSCGKSA-N
XLogP3.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea (CID 124729741) is 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea is COc1ccc2c(c1NC(=O)N(C)C[C@@H]1CCCOC1)CCC2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea?
The InChIKey is GPYMGZHRFXWYAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-20(11-13-5-4-10-23-12-13)18(21)19-17-15-7-3-6-14(15)8-9-16(17)22-2/h8-9,13H,3-7,10-12H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea?
3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea has a molecular weight of 318.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methyl-1-[[(3S)-oxan-3-yl]methyl]urea is sourced from PubChem (CID 124729741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).