1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea

C22H22N2O2 — CID 90635907

IUPAC1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
SMILESCN(CC1Cc2ccccc2CO1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H22N2O2/c1-24(14-19-13-17-8-2-3-9-18(17)15-26-19)22(25)23-21-12-6-10-16-7-4-5-11-20(16)21/h2-12,19H,13-15H2,1H3,(H,23,25)
InChIKeyVFLJFYSKVTWXPI-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.45
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea

1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea (PubChem CID 90635907) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
PubChem CID90635907
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
SMILESCN(CC1Cc2ccccc2CO1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H22N2O2/c1-24(14-19-13-17-8-2-3-9-18(17)15-26-19)22(25)23-21-12-6-10-16-7-4-5-11-20(16)21/h2-12,19H,13-15H2,1H3,(H,23,25)
InChIKeyVFLJFYSKVTWXPI-UHFFFAOYSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea (CID 90635907) is 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea is CN(CC1Cc2ccccc2CO1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea?
The InChIKey is VFLJFYSKVTWXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-24(14-19-13-17-8-2-3-9-18(17)15-26-19)22(25)23-21-12-6-10-16-7-4-5-11-20(16)21/h2-12,19H,13-15H2,1H3,(H,23,25).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea?
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 346.43 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 90635907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).