1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea

C22H26N2O3 — CID 97022247

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCC(C)(C)c2ccccc21
InChIInChI=1S/C22H26N2O3/c1-22(2)11-10-18(16-6-4-5-7-17(16)22)23-21(25)24(3)13-15-8-9-19-20(12-15)27-14-26-19/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyCEBLUTLGPWMKDF-SFHVURJKSA-N
MW366.46 g/mol
LogP4.37
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea (PubChem CID 97022247) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea
PubChem CID97022247
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCC(C)(C)c2ccccc21
InChIInChI=1S/C22H26N2O3/c1-22(2)11-10-18(16-6-4-5-7-17(16)22)23-21(25)24(3)13-15-8-9-19-20(12-15)27-14-26-19/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyCEBLUTLGPWMKDF-SFHVURJKSA-N
XLogP4.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide
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1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
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(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea (CID 97022247) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea is CN(Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCC(C)(C)c2ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea?
The InChIKey is CEBLUTLGPWMKDF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(2)11-10-18(16-6-4-5-7-17(16)22)23-21(25)24(3)13-15-8-9-19-20(12-15)27-14-26-19/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea has a molecular weight of 366.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea is sourced from PubChem (CID 97022247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).