3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea

C18H19ClN2O2 — CID 90635864

IUPAC3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
SMILESCN(CC1Cc2ccccc2CO1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O2/c1-21(18(22)20-16-8-4-7-15(19)10-16)11-17-9-13-5-2-3-6-14(13)12-23-17/h2-8,10,17H,9,11-12H2,1H3,(H,20,22)
InChIKeyMWLDDXDOFUPIIX-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.95
Rot. Bonds3

About 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea

3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea (PubChem CID 90635864) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
PubChem CID90635864
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
SMILESCN(CC1Cc2ccccc2CO1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O2/c1-21(18(22)20-16-8-4-7-15(19)10-16)11-17-9-13-5-2-3-6-14(13)12-23-17/h2-8,10,17H,9,11-12H2,1H3,(H,20,22)
InChIKeyMWLDDXDOFUPIIX-UHFFFAOYSA-N
XLogP3.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635868
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
CID 90635907
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
CID 90635908
2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
CID 90635647
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethylpropanamide
CID 90635601
3-(3-chlorophenyl)-1-methyl-1-(piperidin-2-ylmethyl)urea
CID 106629815
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 91626598
1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 100752406
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,2-diphenylacetamide
CID 90635704
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyloxolane-3-carboxamide
CID 90635825
3-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 47172079
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea?
The IUPAC name of 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea (CID 90635864) is 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea is CN(CC1Cc2ccccc2CO1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea?
The InChIKey is MWLDDXDOFUPIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-21(18(22)20-16-8-4-7-15(19)10-16)11-17-9-13-5-2-3-6-14(13)12-23-17/h2-8,10,17H,9,11-12H2,1H3,(H,20,22).
What are the key properties of 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea?
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea has a molecular weight of 330.82 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea is sourced from PubChem (CID 90635864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).