1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea

C20H24N2O3 — CID 100752406

IUPAC1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CNC(=O)N(C)C[C@H]2Cc3ccccc3CO2)cc1
InChIInChI=1S/C20H24N2O3/c1-22(13-19-11-16-5-3-4-6-17(16)14-25-19)20(23)21-12-15-7-9-18(24-2)10-8-15/h3-10,19H,11-14H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyHQESSHKFABNJEM-LJQANCHMSA-N
MW340.42 g/mol
LogP2.98
Rot. Bonds5

About 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea

1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 100752406) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
PubChem CID100752406
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CNC(=O)N(C)C[C@H]2Cc3ccccc3CO2)cc1
InChIInChI=1S/C20H24N2O3/c1-22(13-19-11-16-5-3-4-6-17(16)14-25-19)20(23)21-12-15-7-9-18(24-2)10-8-15/h3-10,19H,11-14H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyHQESSHKFABNJEM-LJQANCHMSA-N
XLogP2.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 91626598
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
CID 90635907
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide
CID 90635698
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 35674467
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 90635579
benzyl N-[2-[3,4-dihydro-1H-isochromen-3-ylmethyl(methyl)amino]-2-oxoethyl]carbamate
CID 90635787
1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 56835460
1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 71760512
3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635868
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,2-diphenylacetamide
CID 90635704
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide
CID 166365166

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea (CID 100752406) is 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CNC(=O)N(C)C[C@H]2Cc3ccccc3CO2)cc1.
What is the InChIKey of 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is HQESSHKFABNJEM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-22(13-19-11-16-5-3-4-6-17(16)14-25-19)20(23)21-12-15-7-9-18(24-2)10-8-15/h3-10,19H,11-14H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea?
1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 340.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 100752406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).