1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea

C18H20N2O3 — CID 90635415

IUPAC1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C18H20N2O3/c1-22-17-9-5-4-8-16(17)20-18(21)19-11-15-10-13-6-2-3-7-14(13)12-23-15/h2-9,15H,10-12H2,1H3,(H2,19,20,21)
InChIKeyCXAXKKQJGUDYOZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.96
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea

1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea (PubChem CID 90635415) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea
PubChem CID90635415
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C18H20N2O3/c1-22-17-9-5-4-8-16(17)20-18(21)19-11-15-10-13-6-2-3-7-14(13)12-23-15/h2-9,15H,10-12H2,1H3,(H2,19,20,21)
InChIKeyCXAXKKQJGUDYOZ-UHFFFAOYSA-N
XLogP2.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(2-methoxyethoxy)phenyl]urea
CID 86841892
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
CID 91626541
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxybenzamide
CID 90635187
1-(2-methoxyphenyl)-3-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]urea
CID 9438141
1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51579370
1-(2-methoxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 62539868
1-[(2-aminocyclohexyl)methyl]-3-(2-methoxyphenyl)urea
CID 64929037
2-[(2-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133204331
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750973

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea (CID 90635415) is 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCC1Cc2ccccc2CO1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea?
The InChIKey is CXAXKKQJGUDYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-22-17-9-5-4-8-16(17)20-18(21)19-11-15-10-13-6-2-3-7-14(13)12-23-15/h2-9,15H,10-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea?
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea has a molecular weight of 312.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 90635415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).